7-O-Methyltetrahydroochnaflavone
PubChem CID: 21578052
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| Compound Synonyms | 7-O-Methyltetrahydroochnaflavone, (2S)-5,7-dihydroxy-2-[4-[2-hydroxy-5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCC(C4CC(C)C5CCCCC5C4)C3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6)Occcccc6))[C@@H]CC=O)ccO6)cccc6O)))O))))))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCC(C4CC(O)C5CCCCC5O4)C3)CC2)OC2CCCCC12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-[2-hydroxy-5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]phenyl]-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H24O10 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccc(Oc3cccc(C4CC(=O)c5ccccc5O4)c3)cc2)Oc2ccccc21 |
| Inchi Key | RTASEZGPNDVJDB-UIOOFZCWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 7-o-methyltetrahydroochnaflavone |
| Esol Class | Poorly soluble |
| Functional Groups | cC(C)=O, cO, cOC, cOc |
| Compound Name | 7-O-Methyltetrahydroochnaflavone |
| Exact Mass | 556.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H24O10/c1-38-19-11-22(35)31-24(37)14-26(41-29(31)12-19)16-4-7-20(33)27(8-16)39-18-5-2-15(3-6-18)25-13-23(36)30-21(34)9-17(32)10-28(30)40-25/h2-12,25-26,32-35H,13-14H2,1H3/t25-,26-/m0/s1 |
| Smiles | COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)OC4=CC=C(C=C4)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O |
| 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 Ochna Gamblei (Plant) Rel Props:Reference:ISBN:9770972795006