Belamcandin
PubChem CID: 15290942
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Belamcandin, 3-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one, 5-Hydroxy-6,7,3',4'-tetramethoxyisoflavone, 78134-88-0, 4H-1-Benzopyran-4-one, 3-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxy-, LMPK12050412 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCCCC1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccccc6OC))))ccoccc6=O))cO)ccc6)OC)))OC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CCZHKEJGAJVDRC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.937 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.546 |
| Synonyms | belamcandin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Belamcandin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| 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 | -3.743229815384616 |
| Inchi | InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-9-26-14-8-15(24-3)19(25-4)18(21)16(14)17(11)20/h5-9,21H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Iris Domestica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all