alpha-Guttiferin
PubChem CID: 157010060
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| Compound Synonyms | alpha-Guttiferin |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C(C)C3CCCCC3)C2C1 |
| Deep Smiles | COccCC=CC)C))))cO)ccc6cC)cc=O)o6))C)))))C=O)C=CCCCC6CO)C)))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Gamboge the resinous exudation of Garcinia morella (batuan). alpha-Guttiferin is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC1CCC2CCCC(C(O)C3CCCCC3)C2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-8-[6-(1-hydroxyethyl)-5-methylcyclohexene-1-carbonyl]-5-methoxy-3,4-dimethyl-6-(3-methylbut-2-enyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O6 |
| Scaffold Graph Node Bond Level | O=C(C1=CCCCC1)c1cccc2ccc(=O)oc12 |
| Inchi Key | DMYAAHDGSITLHJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | alpha-guttiferin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cC(=O)C(C)=CC, cO, cOC, coc |
| Compound Name | alpha-Guttiferin |
| Exact Mass | 454.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3 |
| Smiles | CC1CCC=C(C1C(C)O)C(=O)C2=C3C(=C(C(=C2O)CC=C(C)C)OC)C(=C(C(=O)O3)C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481