Puerarol
PubChem CID: 44257531
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| Compound Synonyms | Puerarol, 3,9-Dihydroxy-2-geranylcoumestan, 2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,9-dihydroxy-(1)benzofuro(3,2-c)chromen-6-one, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one, LMPK12090011, 155645-56-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | C/C=CCcccccc6O)))oc=O)cc6occ5cccc6)O)))))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O5 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGMGCGYLRFAMQF-VIZOYTHASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -3.882 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.481 |
| Synonyms | puerarol |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cO, coc |
| Compound Name | Puerarol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.859597733333334 |
| Inchi | InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+ |
| Smiles | CC(=CCC/C(=C/CC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)/C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all