Puerarostan
PubChem CID: 14188404
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| Compound Synonyms | Puerarostan, 3,9-Dihydroxy-4-methoxy-8-prenylcoumestan, 3,9-dihydroxy-4-methoxy-8-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-one, 3,9-dihydroxy-4-methoxy-8-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one, LMPK12090035, 116107-16-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC3CCCCC3C12 |
| Np Classifier Class | Coumestan |
| Deep Smiles | COccO)cccc6oc=O)cc6occ5cccc6)O))CC=CC)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2OC3CCCCC3C12 |
| Classyfire Subclass | Coumestans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 599.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,9-dihydroxy-4-methoxy-8-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=c1oc2ccccc2c2oc3ccccc3c12 |
| Inchi Key | HTBLUBGREJMDMP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | puerarostan |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Puerarostan |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| 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 |
| Inchi | InChI=1S/C21H18O6/c1-10(2)4-5-11-8-13-16(9-15(11)23)26-18-12-6-7-14(22)20(25-3)19(12)27-21(24)17(13)18/h4,6-9,22-23H,5H2,1-3H3 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4OC)O)C |
| 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 Pueraria Tuberosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362461; ISBN:9788185042138