Atisenol
PubChem CID: 158706
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| Compound Synonyms | 84743-53-3, Atisenol, DTXSID301005044, Atis-16-en-18-oic acid, 15,20-dihydroxy-, delta-lactone, (4alpha,5beta,8alpha,9beta,10alpha,12alpha,15beta)-, 15-hydroxy-18,20-epoxyatis-16-en-18-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC(C(C)CC1)C2CC3 |
| Np Classifier Class | Atisane diterpenoids |
| Deep Smiles | C=CCCCCC6O))CC6)CCCCCC6CC%10)))C=O)OC8)))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC(C(O)OC1)C2CC3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 598.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC(C(=O)OC1)C2CC3 |
| Inchi Key | FYLVGTPFZJPYES-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | atisenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | Atisenol |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O3/c1-12-13-4-8-19(16(12)21)9-5-14-18(2)6-3-7-20(14,15(19)10-13)11-23-17(18)22/h13-16,21H,1,3-11H2,2H3 |
| Smiles | CC12CCCC3(C1CCC45C3CC(CC4)C(=C)C5O)COC2=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788172363130