2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside
PubChem CID: 72193655
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| Compound Synonyms | CHEBI:75708, petunidin-3-O-(6-O-cis-p-coumaryl-beta-D-glucoside), petunidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside), 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CC3CCCCC3CC2C2CCCCC2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))O)))c[o+]cccO)ccc6cc%10O[C@@H]O[C@H]COC=O)/C=Ccccccc6))O))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CC3CCCCC3OC2C2CCCCC2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H29O14+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 |
| Inchi Key | KTFQEFWNLAUGAX-VEZAKBLNSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | petunidin 3-o-(6-o-p-coumaroyl)glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=CC(=O)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl 6-O-[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside |
| Exact Mass | 625.156 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 625.156 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 625.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H28O14/c1-41-22-9-15(8-20(35)26(22)37)30-23(12-18-19(34)10-17(33)11-21(18)43-30)44-31-29(40)28(39)27(38)24(45-31)13-42-25(36)7-4-14-2-5-16(32)6-3-14/h2-12,24,27-29,31,38-40H,13H2,1H3,(H4-,32,33,34,35,36,37)/p+1/t24-,27-,28+,29-,31-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075