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ChemSpider ID: |
4925555
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Empirical Formula: |
C47H51NO14
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Molecular Weight: |
853.9061
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Nominal Mass: |
853
Da
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Average Mass: |
853.9061
Da
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Monoisotopic Mass: |
853.330955
Da
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Systematic Name: |
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SMILES: |
O=C(c1ccccc1)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O[C@@H]5C(=C4/[C@@H](OC(=O)C)C(=O)[C@]7([C@H]([C@](OC(=O)C)(OC(=O)c3ccccc3)[C@](O)(C4(C)C)C5)[C@H]6[C@H](OC6)C[C@@H]7O)C)/C
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InChI: |
InChI=1/C47H51NO14/c1-25-33(60-43(56)37(52)36(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-46(57)44(4,5)35(25)38(59-26(2)49)40(53)45(6)34(51)22-32-31(24-58-32)39(45)47(46,61-27(3)50)62-42(55)30-20-14-9-15-21-30/h7-21,31-34,36-39,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,34+,36+,37-,38-,39-,45-,46-,47+/m1/s1
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InChIKey: |
XQISIMKMEXGQFY-UQQXWODZBU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
7.28
XLogP:
3.30
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# of Rule of 5 Violations: |
3
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
15
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#H bond donors: |
4
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#Freely Rotating Bonds: |
17
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Polar Surface Area: |
179.5
Å2
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Index of Refraction: |
1.637
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Molar Refractivity: |
219.26
cm3
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Molar Volume: |
610.5
cm3
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Polarizability: |
86.92
10-24cm3
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Surface Tension: |
68.4
dyne/cm
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Density: |
1.39
g/cm3
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Flash Point: |
533.4
°C
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Enthalpy of Vaporization: |
146.17
kJ/mol
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Boiling Point: |
958.3
°C at 760 mmHg
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Vapour Pressure: |
0
mmHg at 25°C
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 14, 4, 0, 3, 6, 24, 15, 8, 0, 18, 10, 6, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.00 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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