Kaurene Details
:
IUPAC Name
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
:Chemical Class
Diterpene
:CAS Registry Number
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 3033942 |
| Molecular Weight (g/mol) | 272.5 |
| Molecular Formula | " C20H32" |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| IUPAC Name | (4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene |
| Canonical SMILES | C[C@H]1CC23CC[C@H]4[C@]([C@@H]2CC[C@H]1C3)(C=CCC4(C)C)C |
| PUBCHEM IUPAC INCHIKEY | IODSADAHQKFXES-CCJFMQDPSA-N |
| Solubility Level | 1 |
| Vapour Pressure |
Absorption and Metabolism information
| XLOGP3 AA | 7.2 |
| CACTVS TPSA | 0 |
| BBB Level | 0 |
| Absorption Level | 1 |
| EXT PPB#Prediction | TRUE |
| AlogP98 | 5.383 |
| EXT CYP2D6#Prediction | FALSE |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 3.71654 g/kg_body_weight |
| Ocular Irritancy | None |
| Hepatotoxic#Prediction | TRUE |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Moderate |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | ||||||
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| 5 | ||||||
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| 11 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | Anti-bacterial | 33 | https://www.sciencedirect.com/science/article/abs/pii/B978044463929500005X | Kaurene | |
| 2 | Anti-inflammatory | 15 | https://www.sciencedirect.com/science/article/abs/pii/B978044463929500005X | Kaurene | |
| 3 | Anti-tumor | 2 | https://www.sciencedirect.com/science/article/abs/pii/B978044463929500005X | Kaurene | |
| 4 | Anti-virus | 2 | https://www.sciencedirect.com/science/article/abs/pii/B978044463929500005X | Kaurene |
Compound Image
2D Structure
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