Broussoflavonol D
PubChem CID: 14542432
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| Compound Synonyms | Broussoflavonol D, 3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-8-(2-methylbut-3-en-2-yl)chromen-4-one, 3,5,7-trihydroxy-2-(8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl)-8-(2-methylbut-3-en-2-yl)chromen-4-one, CHEBI:179727, LMPK12112294 |
|---|---|
| Ghose Rule | False |
| 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(C2CCC3CCCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | C=CCccO)cccc6occccO)ccc6CC=CC)C)))))C=CCO6)C)C)))))))))cc6=O))O))))))O)))))C)C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCCCC3C2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-8-(2-methylbut-3-en-2-yl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H32O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)C=CCO3)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FAVGADQXPDBFQP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -2.25 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.109 |
| Synonyms | broussoflavonol d |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Broussoflavonol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 504.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.204589800000001 |
| Inchi | InChI=1S/C30H32O7/c1-8-29(4,5)23-20(32)14-19(31)22-24(34)25(35)27(36-28(22)23)18-13-21(33)26-17(11-12-30(6,7)37-26)16(18)10-9-15(2)3/h8-9,11-14,31-33,35H,1,10H2,2-7H3 |
| Smiles | CC(=CCC1=C2C=CC(OC2=C(C=C1C3=C(C(=O)C4=C(O3)C(=C(C=C4O)O)C(C)(C)C=C)O)O)(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all