12alpha-Hydroxy-13,18-dehydroparain
PubChem CID: 73081379
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| Compound Synonyms | 12alpha-Hydroxy-13,18-dehydroparain, CHEBI:175842, 12a-Hydroxy-13,18-dehyroparain, 15,16-dihydroxy-4-methoxy-2,6,17-trimethyl-14-methylidene-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3C3CCC(C)C(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CCC)CCC6=O))C)CCO)CO)C=C)CC6CC%10)OC=O)C6))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Quassia amara (Surinam quassia) |
| Scaffold Graph Node Level | CC1CCC2C3C(O)CCCC3CC3OC(O)CC1C32 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15,16-dihydroxy-4-methoxy-2,6,17-trimethyl-14-methylidene-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O6 |
| Scaffold Graph Node Bond Level | C=C1CCC2C3C(=O)C=CCC3CC3OC(=O)CC1C32 |
| Inchi Key | CKRHSGZMMGXRKZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 12a-Hydroxy-13,18-dehyroparain, 12a-Hydroxy-13,18-dehydroparain, 12Α-hydroxy-13,18-dehydroparain, 12α-hydroxy-13,18-dehydroparain |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(OC)C(C)=O, CO, COC(C)=O |
| Compound Name | 12alpha-Hydroxy-13,18-dehydroparain |
| Kingdom | Organic compounds |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9,11-12,14,16-18,23-24H,2,7-8H2,1,3-5H3 |
| Smiles | CC1C=C(C(=O)C2(C1CC3C4(C2C(C(C(=C)C4CC(=O)O3)O)O)C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Quassinoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Reference:ISBN:9788172362461