2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 101281192
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]OccOC))cccc6occccccc6)OC)))OC))))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O13 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12 |
| Inchi Key | DWVNYPULIGITQX-GKGQTXTDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | tambulol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | 2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Exact Mass | 522.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 522.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C24H26O13/c1-32-11-5-4-9(6-12(11)33-2)21-19(30)17(28)15-10(26)7-13(34-3)22(23(15)36-21)37-24-20(31)18(29)16(27)14(8-25)35-24/h4-7,14,16,18,20,24-27,29-31H,8H2,1-3H3/t14-,16-,18+,20-,24+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC |
| 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 Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Armatum (Plant) Rel Props:Reference:ISBN:9780387706375