[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID: 101618995
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@H]COC=O)C=CCCCC6))CO)C)C)))))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H34O13 |
| Scaffold Graph Node Bond Level | O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)C1=CCCCC1 |
| Inchi Key | XJYKKSWBSUUWAV-VDARRVNQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | resinoside b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | [(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Exact Mass | 614.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 614.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H34O13/c1-31(2,40)16-7-3-15(4-8-16)29(39)41-13-21-23(35)25(37)26(38)30(43-21)44-28-24(36)22-19(34)11-18(33)12-20(22)42-27(28)14-5-9-17(32)10-6-14/h3,5-6,9-12,16,21,23,25-26,30,32-35,37-38,40H,4,7-8,13H2,1-2H3/t16?,21-,23+,25+,26-,30+/m1/s1 |
| Smiles | CC(C)(C1CCC(=CC1)C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Resinifera (Plant) Rel Props:Reference:ISBN:9788185042145