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1 hit(s) found in 0.08 seconds
Search term: IPGJIFQOAOSONQ-VSSJMEPGBP
Found by InChIKey (full match)
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ChemSpider ID: |
9939640
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Empirical Formula: |
C31H34O16
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Molecular Weight: |
662.5921
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Nominal Mass: |
662
Da
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Average Mass: |
662.5921
Da
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Monoisotopic Mass: |
662.184685
Da
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Systematic Name: |
[(2S,3R,4S,5S,6S)-5-acetoxy-3-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-6-methyl-tetrahydropyran-4-yl] acetate
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SMILES: |
O=C3C(\O[C@@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1O)C)=C(/Oc4cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c34)c5ccc(O)cc5
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InChI: |
InChI=1/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-25(40)29(44-14(4)33)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1
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InChIKey: |
IPGJIFQOAOSONQ-VSSJMEPGBP
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Std. InChI: |
InChI=1S/C31H34O16/c1-11-21(36)23(38)24(39)30(41-11)45-17-9-18(35)20-19(10-17)46-27(15-5-7-16(34)8-6-15)28(22(20)37)47-31-25(40)29(44-14(4)33)26(12(2)42-31)43-13(3)32/h5-12,21,23-26,29-31,34-36,38-40H,1-4H3/t11-,12-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1
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Std. InChIKey: |
IPGJIFQOAOSONQ-VSSJMEPGSA-N
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ACD/LogP: |
2.47
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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: |
16
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#H bond donors: |
6
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#Freely Rotating Bonds: |
15
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Polar Surface Area: |
171.2
Å2
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Index of Refraction: |
1.665
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Molar Refractivity: |
154.27
cm3
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Molar Volume: |
415.2
cm3
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Polarizability: |
61.15
10-24cm3
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Surface Tension: |
85.5
dyne/cm
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Density: |
1.59
g/cm3
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Flash Point: |
288.2
°C
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Enthalpy of Vaporization: |
136.65
kJ/mol
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Boiling Point: |
897.3
°C at 760 mmHg
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Vapour Pressure: |
1.26E-34
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 14, 3, 0, 6, 12, 12, 6, 10, 0, 16, 5, 2, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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