Kuwanon K
PubChem CID: 5491771
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| Compound Synonyms | Kuwanon K, 88524-66-7, 4H-1-Benzopyran-4-one, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)-, (-)-Kuwanon K, DTXSID40237111, 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one, DA-64801, E80746, 4H-1-Benzopyran-4-one, 2-(3-(6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-, (1S-(1alpha,5alpha,6beta))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)C2)CC2CCCCC12 |
| Np Classifier Class | Chalcones, Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6)O)))))))cccccc6O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O)))))))))))O)))))))))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H36O11 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2cccc(-c3cc(=O)c4ccccc4o3)c2)C=CCC1c1ccccc1 |
| Inchi Key | FEAIYAOTVUYWQZ-AIQWNVMPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | kuwanon k |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | Kuwanon K |
| Exact Mass | 692.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 692.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H36O11/c1-18(2)4-7-25-39(50)36-32(47)16-22(43)17-33(36)51-40(25)26-10-11-29(44)35(38(26)49)28-13-19(3)12-27(23-8-5-20(41)14-30(23)45)34(28)37(48)24-9-6-21(42)15-31(24)46/h4-6,8-11,13-17,27-28,34,41-47,49H,7,12H2,1-3H3/t27-,28-,34-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=CC(=C4O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)CC=C(C)C)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 Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729