Neocembrene
PubChem CID: 5281384
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| Compound Synonyms | Neocembrene, Cembrene A, 31570-39-5, (-)-Cembrene A, Neocembrene A, (R)-(-)-Cembrene A, (R)-cembrene A, CHEBI:7501, 2WGK4P4230, (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene, 1,5,9-Trimethyl-12-(1-methylethenyl)-1,5,9-cyclotetradecatriene, 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (1E,5E,9E,12R)-, Cembren A, NSC-309918, 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (R-(E,E,E))-, 1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, [R-(E,E,E)]-, NEOCEMBRENE [MI], UNII-2WGK4P4230, CHEMBL518765, 1,5,9-Cyclotetradecatriene, 13-isopropenyl-2,6,10-trimethyl-, (-)-, CHEBI:82800, (R,1E,5E,9E)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene, VWSPQDDPRITBAM-KPGNMOGWSA-N, DTXSID401317353, LMPR0104190001, NSC 309918, C09140, Q5058639, (1E,5E,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene, (1E,5E,9E,12R)-1,5,9-Trimethyl-12-(propan-2-en-2-yl)cyclotetradeca-1,5,9-triene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCCCC1 |
| Np Classifier Class | Cembrane diterpenoids |
| Deep Smiles | C/C=CC[C@@H]CC/C=C/CC/C=C/CC%14)))/C)))))/C))))C=C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCCCCCCCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P04054 |
| Iupac Name | (1E,5E,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=CCCC=CCCCCC=CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWSPQDDPRITBAM-KPGNMOGWSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -6.593 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.305 |
| Synonyms | cembrene a, cembrene-a, neocembrened |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C |
| Compound Name | Neocembrene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.974151199999999 |
| Inchi | InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)C)/C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Commiphora Wightii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1148 - 4. Outgoing r'ship
FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all