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1 hit(s) found in 0.07 seconds
Search term: MNFADCCGRFHLCI-RAXAYGSNBE
Found by InChIKey (full match)
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ChemSpider ID: |
8967848
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Empirical Formula: |
C25H32O13
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Molecular Weight: |
540.5138
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Nominal Mass: |
540
Da
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Average Mass: |
540.5138
Da
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Monoisotopic Mass: |
540.184291
Da
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Systematic Name: |
methyl (4aS,7aS)-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
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SMILES: |
O=C(OC)\C2=C\OC(O[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)COC(=O)C)[C@@H]3C(=C/C[C@H]23)\C
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InChI: |
InChI=1/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24?,25+/m1/s1
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InChIKey: |
MNFADCCGRFHLCI-RAXAYGSNBE
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Std. InChI: |
InChI=1S/C25H32O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h7,9,16,18-22,24-25H,8,10H2,1-6H3/t16-,18-,19-,20-,21+,22-,24?,25+/m1/s1
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Std. InChIKey: |
MNFADCCGRFHLCI-RAXAYGSNSA-N
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ACD/LogP: |
3.21
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
3.21
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ACD/LogD (pH 7.4): |
3.21
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ACD/BCF (pH 5.5): |
162.9
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ACD/BCF (pH 7.4): |
162.9
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ACD/KOC (pH 5.5): |
1333.24
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ACD/KOC (pH 7.4): |
1333.24
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#H bond acceptors: |
13
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#H bond donors: |
0
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#Freely Rotating Bonds: |
13
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Polar Surface Area: |
159.19
Å2
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Index of Refraction: |
1.53
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Molar Refractivity: |
125.37
cm3
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Molar Volume: |
405.5
cm3
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Polarizability: |
49.7
10-24cm3
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Surface Tension: |
50.8
dyne/cm
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Density: |
1.33
g/cm3
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Flash Point: |
250.6
°C
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Enthalpy of Vaporization: |
88.41
kJ/mol
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Boiling Point: |
592.9
°C at 760 mmHg
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Vapour Pressure: |
4.97E-14
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 1, 0, 0, 14, 6, 0, 0, 0, 17, 1, 11, 2, 2, 11, 5, 0, 3, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.01 |
| 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 | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
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