Garcinol
PubChem CID: 5490884
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| Compound Synonyms | Garcinol, Camboginol, 78824-30-3, CHEBI:5276, Garcinol, >=95%, SCHEMBL294532, (1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-5-[(2S)-2-isopropenyl-5-methyl-hex-4-enyl]-8,8-dimethyl-1,7-bis(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione, (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC1C(C)C(CC1CCCCC1)C2C |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CC[C@]C=O)/C=Ccccccc6)O))O)))))/O))/C=O)[C@@]C6=O))C[C@@H]C=C)C))CC=CC)C))))))C[C@H]C8C)C))CC=CC)C)))))))))))))C |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCC1C(O)C(CC1CCCCC1)C2O |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50O6 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)C(=O)C2CCCC1C2=O |
| Inchi Key | DTTONLKLWRTCAB-UDFURZHRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | camboginol, garcinol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC=C(C)C, c/C(O)=C(/C(C)=O)C(C)=O, cO |
| Compound Name | Garcinol |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28+,37+,38-/m0/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Indica (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Garcinia Pedunculata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300; ISBN:9788185042084; ISBN:9788190595216