Hirsutene
PubChem CID: 10442928
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| Compound Synonyms | Hirsutene, (+)-Hirsutene, 59372-72-4, 4(15)-Hirsutene, (3aR,3bR,6aS,7aR)-3a,5,5-trimethyl-3-methylidene-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene, DTXSID90974786, CHEBI:232913, LMPR0103730001 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3C12 |
| Np Classifier Class | Africanane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H][C@]5C)[C@@H]CCC[C@@H]5C8)))C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC3CCCC3C12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,3bR,6aS,7aR)-3a,5,5-trimethyl-3-methylidene-1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC3CCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEORYLRYWDQOAT-KYEXWDHISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.246 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.557 |
| Synonyms | hirsutene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Hirsutene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.2570134 |
| Inchi | InChI=1S/C15H24/c1-10-5-6-12-7-11-8-14(2,3)9-13(11)15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12+,13+,15+/m0/s1 |
| Smiles | C[C@]12[C@H](CCC1=C)C[C@@H]3[C@H]2CC(C3)(C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acca Sellowiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all