Germacra-1(10),4,11(13)-trien-12-ol
PubChem CID: 25245123
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | germacra-1(10),4,11(13)-trien-12-ol, 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol, SCHEMBL336313, CHEBI:62090, NDZJCEAHBZKIDU-MZONOFEJSA-N, DTXSID001171149, 347377-91-7, C19676, Q27131593, (1R,3E,7E)-4,8-Dimethyl-I(2)-methylene-3,7-cyclodecadiene-1-ethanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | OCC=C)[C@H]C/C=CC)/CC/C=C/CC%10))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-en-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCCCCC=CCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NDZJCEAHBZKIDU-KGSGWQTPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.168 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.681 |
| Synonyms | germacra-l(10),4,11(13)-trien-12-ol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C, CO |
| Compound Name | Germacra-1(10),4,11(13)-trien-12-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2162071999999995 |
| Inchi | InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)CO)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all