Albanin G
PubChem CID: 5384731
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| Compound Synonyms | ALBANIN G, NSC356889, NSC-356889, CHEBI:192103, DKBPTKFKCCNXNH-IEVFXKOJSA-N, 8-[(1S,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-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 |
|---|---|
| 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 | Flavones |
| Deep Smiles | CC=CCccO)cccc6O))C=O)[C@H]CCC=C[C@@H]6ccO)cccc6occccccc6O)))O)))))cc6=O))CC=CC)C)))))))))O)))))))C)))cccccc6O)))O)))))))))))))))C |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCC(C2CCCCC2)C1C(O)C1CCCCC1 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 8-[(1S,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-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 | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H44O11 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1C(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1 |
| Inchi Key | DKBPTKFKCCNXNH-IEVFXKOJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | albanin g |
| Esol Class | Insoluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | Albanin G |
| Exact Mass | 760.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 760.8 |
| 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/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31?,32-,38-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)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/10.2174/0929867033456729