Vitedoamine A
PubChem CID: 11348702
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| Compound Synonyms | VITEDOAMINE A, 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,2-dihydrobenzo[f]isoindol-3-one, 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,2-dihydrobenzo(f)isoindol-3-one, CHEMBL487008, 819861-41-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CC1CCCCC1C2C1CCCCC1 |
| Deep Smiles | COcccccC=O)NCc5cc9cc%13O))))cccccc6)OC)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Arylnaphthalene lignans |
| Scaffold Graph Node Level | OC1NCC2C1CC1CCCCC1C2C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,2-dihydrobenzo[f]isoindol-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO5 |
| Scaffold Graph Node Bond Level | O=C1NCc2c1cc1ccccc1c2-c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVAJYPUWQBUWLN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.15 |
| Logs | -4.475 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.295 |
| Synonyms | vitedoamine a |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)NC, cO, cOC |
| Compound Name | Vitedoamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 351.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.111 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.298104215384615 |
| Inchi | InChI=1S/C20H17NO5/c1-25-17-6-10(3-4-15(17)22)19-12-8-16(23)18(26-2)7-11(12)5-13-14(19)9-21-20(13)24/h3-8,22-23H,9H2,1-2H3,(H,21,24) |
| Smiles | COC1=CC2=CC3=C(CNC3=O)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all