Isocaryophyllene
PubChem CID: 5281522
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| Compound Synonyms | Isocaryophyllene, 118-65-0, (-)-ISOCARYOPHYLLENE, Caryophyllene, Cis-caryophyllene, gamma-caryophyllene, NRY8I0KNIR, UNII-NRY8I0KNIR, Isocaryophyllene (80per cent), 87-44-5, (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene, EINECS 204-267-6, CHEBI:5993, beta-Caryophyllen, DTXSID10881246, CARYOPHYLLENE ISOCARYOPHYLLENE, Isocaryophyllene (80%), (1R-(1R*,4Z,9S*))-4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene, Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4Z,9S)-, g-Caryophyllene, E-Caryophyllene, EINECS 201-746-1, (1R,9S,E)-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene, .gamma.-Caryophyllene, (-)-E-Caryophyllene, AI3-36121, .beta.-cis-Caryophyllene, Caryophyllene (VAN), UNII-BHW853AU9H, CCRIS 8094, 2-Methylene-6,10,10-trimethylbicyclo(7.2.0)undec-5-ene, beta-Caryophyllene (natural), -Caryophyllene, ss-Caryophyllene, Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-, 4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene, (1R-(1R*,4E,9S))-, Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R-(1R*,4E,9S*))-, 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene #, CHEMBL448700, DTXCID401474828, (-)-Caryophyllene sum of enantiomers, LMPR0103120002, NCGC00389957-01, BS-48823, CARYOPHYLLENE ISOCARYOPHYLLENE [MI], CARYOPHYLLENE, ALPHA + BETA MIXT., NS00013291, C09691, E75762, Q27106968, (-)-(E)-Caryophyllene, ()--caryophyllene, ()-trans-Caryophyllene, 204-267-6 |
|---|---|
| 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 | CC1CCCCCCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C/C=C/CCC=C)[C@@H][C@@H]CC9))CC4)C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CCC=CCCC2CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPNUFJAVOOONJE-FLFDDASRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.262 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.482 |
| Synonyms | Gamma-Caryophyllene, g-Caryophyllene, Γ-caryophyllene, Caryophyllene, (r*,4Z,9S*)-(+-)-isomer, Caryophyllene, Caryophyllene, (R-(r*,4E,9S))-isomer, Caryophyllene, (R-(r*,4Z,9S*))-isomer, Caryophyllene, (S-(r*,4E,9S*))-isomer, Caryophyllene, (S-(r*,4Z,9S*))-isomer, gamma-caryophyllene, isocaryophyllene, γ-caryophyllen, γ-caryophyllene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, C=C(C)C |
| Compound Name | Isocaryophyllene |
| Kingdom | Organic compounds |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.866413399999999 |
| Inchi | InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1 |
| Smiles | C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C |
| Nring | 10.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700133 - 127. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 128. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 130. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712114 - 138. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients