Flemichin A
PubChem CID: 42608042
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| Compound Synonyms | Flemichin A, LMPK12140511, 54302-59-9, DB-292185, 2,3-Dihydro-5-hydroxy-2-(7-hydroxy-2,2-dimethyl-2h-1-benzopyran-6-yl)-8-methyl-8-(4-methyl-3-pentenyl)-4h,8h-benzo[1,2-b:3,4-b']dipyran-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCCC3C2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | CC=CCCCC)C=CccO6)cccc6OCCC6=O)))cccC=CCOc6cc%10O)))))C)C)))))))))))O)))))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCCCC3C2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H32O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc3c(c2)C=CCO3)Oc2c1ccc1c2C=CCO1 |
| Inchi Key | KKHKTWUGRNQGDU-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | flemichin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC(C)=O, cC=CC, cO, cOC |
| Compound Name | Flemichin A |
| Exact Mass | 488.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.6 |
| Gi Absorption | False |
| 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/C30H32O6/c1-17(2)7-6-10-30(5)12-9-19-26(36-30)16-23(33)27-22(32)15-25(34-28(19)27)20-13-18-8-11-29(3,4)35-24(18)14-21(20)31/h7-9,11-14,16,25,31,33H,6,10,15H2,1-5H3 |
| Smiles | CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC(CC3=O)C4=C(C=C5C(=C4)C=CC(O5)(C)C)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Flemingia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042084