Cajaisoflavone
PubChem CID: 44257320
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| Compound Synonyms | Cajaisoflavone, CHEBI:176138, DTXSID001104960, LMPK12050308, 72578-99-5, 2H,6H-Benzo[1,2-b:5,4-ba(2)]dipyran-6-one, 7-[2,4-dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-5-hydroxy-2,2-dimethyl-, 7-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9CI, 7-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccO)ccc6ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))O))CC=CC)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from root bark of Cajanus cajan (pigeon pea). Cajaisoflavone is found in pigeon pea and pulses. |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O7 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Inchi Key | ZCGBVHBPKBFGFW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9CI, 7-[2,4-Dihydroxy-6-methoxy-3-(3-methyl-2-butenyl)phenyl]-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 9ci, cajaisoflavone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Cajaisoflavone |
| Kingdom | Organic compounds |
| Exact Mass | 450.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=C(C=C1O)OC)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 |
| Taxonomy Direct Parent | 6-prenylated isoflavanones |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Cajanus Cajan (Plant) Rel Props:Source_db:fooddb_chem_all