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1 hit(s) found in 0.06 seconds
Search term: WHGYBXFWUBPSRW-FEYSZYNQBS
Found by InChIKey (full match)
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ChemSpider ID: |
22660
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Empirical Formula: |
C42H70O35
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Molecular Weight: |
1134.9842
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Nominal Mass: |
1134
Da
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Average Mass: |
1134.9842
Da
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Monoisotopic Mass: |
1134.369764
Da
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Systematic Name: |
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SMILES: |
O1[C@H](CO)[C@H]2O[C@H]8O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]3O
)C(O)[C@H]4O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O
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InChI: |
InChI=1/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
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InChIKey: |
WHGYBXFWUBPSRW-FEYSZYNQBS
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Std. InChI: |
InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1
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Std. InChIKey: |
WHGYBXFWUBPSRW-FEYSZYNQSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
231-493-2
[EINECS/ELINCS]
37331-89-8
[RN]
47918-72-9
[RN]
7585-39-9
[RN]
beta-Cycloamylose
beta-cyclodextrin
beta-Cycloheptaamylose
betadex
Betadex [USAN]
beta-Dextrin
More...
Cycloheptaamylose
Cycloheptaglucan
Cycloheptaglucosan
Cycloheptapentylose
Cyclomaltoheptaose
Dextrin, beta-cyclo
Kleptose
Kleptose B
Rhodocap N
Ringdex B
Ringdex BL
Schardinger beta-dextrin
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
-6.58
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
-6.57
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ACD/LogD (pH 7.4): |
-6.57
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
1
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#H bond acceptors: |
35
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#H bond donors: |
21
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#Freely Rotating Bonds: |
28
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Polar Surface Area: |
323.05
Å2
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Index of Refraction: |
1.59
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Molar Refractivity: |
236.11
cm3
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Molar Volume: |
698.7
cm3
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Polarizability: |
93.6
10-24cm3
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Surface Tension: |
73.8
dyne/cm
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Density: |
1.624
g/cm3
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Flash Point: |
885.9
°C
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Enthalpy of Vaporization: |
267.98
kJ/mol
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Boiling Point: |
1541.2
°C at 760 mmHg
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Vapour Pressure: |
0
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 28, 0, 0, 21, 42, 0, 0, 49, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.89 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
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