8-[(1S,5R,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 12773958
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| 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(C2CCCCC2)CC2C1CCCC2C1CCCC(C2CCCCC2)C1C(C)C1CCCCC1 |
| Np Classifier Class | Chalcones, Flavones |
| Deep Smiles | CC=CCccoccc6=O))cO)ccc6[C@H]C=CC)C[C@H][C@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O)))))))))))O)))))))cccccc6O)))O)))))))))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C2CCCCC2)C1C(O)C1CCCCC1 |
| 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 | 8-[(1S,5R,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(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(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1 |
| Inchi Key | APPXYONGBIXGRO-ITAFUGMPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | albanin f, albanin-f, kuwanon, kuwanon g, moracenin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | 8-[(1S,5R,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
| 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)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/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=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)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 Morus Alba (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279