beta-Isocomene
PubChem CID: 10910652
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| Compound Synonyms | beta-isocomene, (+-)-beta-Isocomene, .beta.-Isocomene, 71596-72-0, Cyclopenta(c)pentalene, decahydro-1,3a,5a-trimethyl-4-methylene-, (1alpha,3aalpha,5abeta,8aR*)-(+-)-, (1R,2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo(6.3.0.01,5)undecane, (1R,2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane, (1S,8AS)-decahydro-1b,3abeta,5aalpha-trimethyl-4-methylenecyclopenta(c)pentalene, (1S,8AS)-decahydro-1b,3abeta,5aalpha-trimethyl-4-methylenecyclopenta[c]pentalene, (1S,8AS)-decahydro-1I2,3abeta,5aalpha-trimethyl-4-methylenecyclopenta(c)pentalene, (1S,8AS)-decahydro-1I2,3abeta,5aalpha-trimethyl-4-methylenecyclopenta[c]pentalene, 74311-15-2 |
|---|---|
| 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 | CC1CC2CCCC23CCCC13 |
| Np Classifier Class | Isocomane sesquiterpenoids |
| Deep Smiles | C=CC[C@][C@@][C@@]5C)CC[C@H]5C)))))CCC5))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCC23CCCC13 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,5S,8S)-2,5,8-trimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCC23CCCC13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPKLYXVMHOVJJL-UQOMUDLDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.844 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.305 |
| Synonyms | beta-isocomene, β -isocomene, β-isocomene |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | beta-Isocomene |
| 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 | -4.3515134 |
| Inchi | InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(CC2=C)C)C |
| Nring | 2.0 |
| 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 Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700432 - 4. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1526127 - 5. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 6. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 7. Outgoing r'ship
FOUND_INto/from Kaempferia Rotunda (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1284 - 8. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all