Daturabietatriene
PubChem CID: 11392488
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| Compound Synonyms | Daturabietatriene, 65894-41-9, 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol, CHEMBL601734, AKOS032948739, FS-8928, CS-0024065, (1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-7,7,1,4a-tetramethyl-1,7-phenanthrenedimethanol, 8,11,13-Abietatriene-15,18-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CO)C)C))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKCPLBHSZGVMNG-YSIASYRMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7 |
| Logs | -4.089 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.131 |
| Synonyms | daturabietatriene |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | Daturabietatriene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| 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 |
| Esol | -4.456257781818182 |
| Inchi | InChI=1S/C20H30O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h7-8,12,17,21-22H,5-6,9-11,13H2,1-4H3/t17-,19-,20+/m0/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)(C)O)C)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
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