Euphorbadienol
PubChem CID: 10863111
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| Compound Synonyms | Euphorbadienol, Euphorbol, 566-14-3, alpha-Euphorbol, gamma-Euphorbol, (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, Lanost-8-en-3-ol, 24-methylene-, (3beta,13alpha,14beta,17alpha,20S)-, (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-((S)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 24-methylenelanost-8-en-3 beta-ol, CHEMBL518556, SCHEMBL7194852, AKOS040741716, DA-63329, HY-125648, CS-0092605 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CCC=C)CC[C@@H][C@@H]CC[C@][C@@]5C)CCC=C6CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJLZCPIILZRCPS-CKCUNPICSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.507 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.562 |
| Synonyms | 24-methylenelanost-8-en-3beta-ol, alpha-euphorbol, euphorbol, α-euphorbol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | Euphorbadienol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.189887200000001 |
| Inchi | InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26-,27-,29+,30-,31+/m0/s1 |
| Smiles | C[C@@H](CCC(=C)C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Dracunculoides (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Reference:ISBN:9788172362300 - 7. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Euphorbia Maddenii (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Euphorbia Neriifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Euphorbia Nivulia (Plant) Rel Props:Reference:ISBN:9788172360481 - 12. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Reference:ISBN:9788172361266 - 13. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Thymifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 15. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Euphorbia Wallichii (Plant) Rel Props:Reference:ISBN:9788185042084 - 17. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17396951 - 18. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788185042084