Vitedoamine B
PubChem CID: 44478947
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| Compound Synonyms | VITEDOAMINE B, 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydrobenzo(f)isoindol-1-one, 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydrobenzo[f]isoindol-1-one, CHEMBL1079288 |
|---|---|
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydrobenzo[f]isoindol-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H17NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMWQLKFMFCEWGA-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -5.473 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.57 |
| Compound Name | Vitedoamine B |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.298104215384616 |
| Inchi | InChI=1S/C20H17NO5/c1-25-16-6-10(3-4-14(16)22)18-13-8-15(23)17(26-2)7-11(13)5-12-9-21-20(24)19(12)18/h3-8,22-23H,9H2,1-2H3,(H,21,24) |
| Smiles | COC1=CC2=CC3=C(C(=C2C=C1O)C4=CC(=C(C=C4)O)OC)C(=O)NC3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all