(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID: 101844724
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))))c[o+]cccOC))ccc6cc%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H35O15+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1 |
| Inchi Key | OBEOZGMFECCNTA-WBUBJGKESA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 7,3' -o-dimethylcyanidin 3-o-robinobioside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cO, cOC, cO[C@@H](C)OC, c[o+]c |
| Compound Name | (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| Exact Mass | 623.198 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 623.198 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 623.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H34O15/c1-11-21(32)23(34)25(36)28(41-11)40-10-20-22(33)24(35)26(37)29(44-20)43-19-9-14-16(31)7-13(38-2)8-17(14)42-27(19)12-4-5-15(30)18(6-12)39-3/h4-9,11,20-26,28-29,32-37H,10H2,1-3H3,(H-,30,31)/p+1/t11-,20+,21-,22-,23+,24-,25+,26+,28+,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)OC)OC)O)O)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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075