Vitedoin A
PubChem CID: 21574226
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| Compound Synonyms | VITEDOIN A, 819861-40-0, (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde, CHEMBL487007, HY-N9289, AKOS040762496, DA-59028, CS-0159166 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Arylnaphthalene and aryltetralin lignans |
| Deep Smiles | O=CC=Ccccccc6[C@@H][C@H]%10CO)))cccccc6)OC)))O)))))))OC)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aryltetralin lignans |
| Scaffold Graph Node Level | C1CCC(C2CCCC3CCCCC32)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-methoxy-3,4-dihydronaphthalene-2-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2C(c2ccccc2)C1 |
| Inchi Key | ZLCZJORNMCGOTR-KBXCAEBGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | vitedoin a |
| Esol Class | Soluble |
| Functional Groups | CO, cC=C(C)C=O, cO, cOC |
| Compound Name | Vitedoin A |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-25-17-8-12(3-5-15(17)23)18-14(10-22)13(9-21)7-11-4-6-16(24)20(26-2)19(11)18/h3-9,14,18,22-24H,10H2,1-2H3/t14-,18+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](C(=CC3=C2C(=C(C=C3)O)OC)C=O)CO)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15620254