3-Hydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4,8,9-tetrahydropyrano[2,3-f]chromen-10-one
PubChem CID: 101010400
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CCC3CCCCC3C21 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | CC=CCcccCCO)COc6cc%10OCCC6=O))cccccc6))O))))))))))))C)C)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CCC3CCCOC3C21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4,8,9-tetrahydropyrano[2,3-f]chromen-10-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O5 |
| Scaffold Graph Node Bond Level | O=C1c2c(ccc3c2OCCC3)OCC1c1ccccc1 |
| Inchi Key | YETRVFYEIPEEPR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | eryvarin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO, cOC |
| Compound Name | 3-Hydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-6-(3-methylbut-2-enyl)-3,4,8,9-tetrahydropyrano[2,3-f]chromen-10-one |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H28O5/c1-14(2)5-6-16-11-17-12-20(27)25(3,4)30-24(17)21-22(28)19(13-29-23(16)21)15-7-9-18(26)10-8-15/h5,7-11,19-20,26-27H,6,12-13H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C3C(=C1)CC(C(O3)(C)C)O)C(=O)C(CO2)C4=CC=C(C=C4)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 Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9788172363178