Kaur-16-ene
PubChem CID: 520687
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| Compound Synonyms | 16-kaurene, Kaur-16-ene, Kauren-16-ene, (+/-)-Kaura-16-ene, (-)-Kaur-16-ene, (-)-Phyllocladene, [5alpha,9alpha,10beta,(+)]-Kaur-16-ene, 469-86-3, alpha-Kaurene, 562-28-7, 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane, 20070-61-5, a-Podocarpene, a-Podocarprene, ent-16-Kaurene, DACRENE, CHEBI:176696, ONVABDHFQKWOSV-UHFFFAOYSA-N, Phyllocladene (Dacrene, Sciadopitene), AG-597/09127022 |
|---|---|
| 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 | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids, Podocarpane diterpenoids |
| Deep Smiles | C=CCCCC5CCC6CCCC%10))CC)C)CCC6)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of sunflower oil. Phyllocladene is found in fats and oils. |
| Scaffold Graph Node Level | CC1CC23CCC4CCCCC4C2CCC1C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC4CCCCC4C2CCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONVABDHFQKWOSV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -6.601 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.889 |
| Synonyms | 8&beta, ,13&beta, -Kaur-16-ene, Dacrene, Kaur-16-ene, Phyllocladene, Phyllocladene, (-)-, Sciadopitene, (-)-Kaur-16-ene, (-)-Kaurene, 16-Kaurene, a-Podocarpene, a-Podocarprene, Kauren-16-ene, Kaurene, 16-kaurene, kaur-16-ene, kaurene, kaurene* |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C |
| Compound Name | Kaur-16-ene |
| Kingdom | Organic compounds |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.8826512 |
| Inchi | InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3 |
| Smiles | CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Kaurane diterpenoids |
| Np Classifier Superclass | Diterpenoids |
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