Isoauriculatin
PubChem CID: 5491650
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| Compound Synonyms | Isoauriculatin, 30431-67-5, DTXSID40184515, 5-hydroxy-7-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one, 5-hydroxy-7-(2-hydroxy-4-(3-methylbut-2-enoxy)phenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, CHEMBL4213050, DTXCID80107006, CHEBI:178568, LMPK12050314 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | CC=CCOcccccc6)O))ccoccc6=O))cO)ccc6)OCC=C6))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 | 777.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-7-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | JVMXBCHVJJXDDN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoauriculatin |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Isoauriculatin |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| 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/C25H24O6/c1-14(2)8-10-29-15-5-6-16(19(26)11-15)18-13-30-21-12-20-17(7-9-25(3,4)31-20)23(27)22(21)24(18)28/h5-9,11-13,26-27H,10H2,1-4H3 |
| Smiles | CC(=CCOC1=CC(=C(C=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)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 Millettia Extensa (Plant) Rel Props:Source_db:npass_chem_all