Lupinisolone A
PubChem CID: 14237665
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| Compound Synonyms | Lupinisolone A, LMPK12050210 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)OCCC6)O))C)C))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dihydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)CCCO3 |
| Inchi Key | CDLIAMHAUSAXIS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | lupinisolone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Lupinisolone A |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)17-12-30-20-11-19-16(23(28)22(20)24(17)29)10-21(27)25(3,4)31-19/h5,7-9,11-12,21,26-28H,6,10H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(CC(C(O4)(C)C)O)C(=C3C2=O)O)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 Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729