CID 14262777
PubChem CID: 14262777
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| Compound Synonyms | Antiquorin, 125356-08-3, (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione, CHEMBL3781029, AKOS040761360, CS-0023461, (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylene-tetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC34CC(C)C(CC3C)CC24)C1 |
| Np Classifier Class | Atisane diterpenoids |
| Deep Smiles | C=CC[C@@]CC[C@H][C@@][C@@H]6C[C@@H]%10[C@H]C%10=O))O)))))C)CCC=O)C6C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC4CC(O)CCC4C2CC1CC3O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,9R,10S,12S,13R)-13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CC(=O)CCC4C2CC1CC3=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQKJSKXVMBIKGF-IAPRJYDESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -4.132 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.064 |
| Synonyms | antiquorin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO |
| Compound Name | CID 14262777 |
| Prediction Hob Swissadme | 0.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3643342 |
| Inchi | InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3/t12-,13+,14-,16+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(C)C |
| Nring | 1.0 |
| 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 Euphorbia Antiquorum (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042138; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Neriifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all