Broussoflavonol B
PubChem CID: 480828
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| Compound Synonyms | Broussoflavonol B, Broussoflavanol B, 99217-70-6, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one, 2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-methoxy-8-((E)-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one, DTXSID60243991, CHEMBL4466409, DTXCID90166482, CHEBI:185710, GLXC-03487, LMPK12112720, FS-7976, (5,7,3',4'-Tetrahydroxy-3-methoxy-6,8-diprenylflavone), 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methyl-2-butenyl)-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COccoccc6=O))cO)ccc6CC=CC)C)))))O))CC=CC)C)))))))))cccccc6)O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKVKAWWZXXTJEH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.159 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.051 |
| Synonyms | broussoflavonol b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Broussoflavonol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.237106478787879 |
| Inchi | InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC)CC=C(C)C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all