(3R,3aS,6aS,10aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene
| Internal ID | 2105f106-5c90-4a7b-b2a6-94722941450d |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (3R,3aS,6aS,10aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene |
| SMILES (Canonical) | CC1=CC2C(CC1)C(=CCC3(C2CCC3C(C)C)C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@H](CC1)C(=CC[C@@]3([C@@H]2CC[C@@H]3C(C)C)C)C |
| InChI | InChI=1S/C20H32/c1-13(2)18-8-9-19-17-12-14(3)6-7-16(17)15(4)10-11-20(18,19)5/h10,12-13,16-19H,6-9,11H2,1-5H3/t16-,17+,18-,19-,20+/m1/s1 |
| InChI Key | MZJCHNJBJJJNOV-IVDHNXQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,6aS,10aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene](https://plantaedb.com/storage/docs/compounds/2023/11/d4edfcc0-853f-11ee-8741-63ed79acbf4f.jpg "2D Structure of (3R,3aS,6aS,10aS,10bR)-3a,6,9-trimethyl-3-propan-2-yl-2,3,4,6a,7,8,10a,10b-octahydro-1H-benzo[e]azulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.9220 | 92.20% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.7529 | 75.29% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6537 | 65.37% |
| P-glycoprotein inhibitior | - | 0.6904 | 69.04% |
| P-glycoprotein substrate | - | 0.8147 | 81.47% |
| CYP3A4 substrate | + | 0.6018 | 60.18% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8680 | 86.80% |
| CYP2C9 inhibition | - | 0.8237 | 82.37% |
| CYP2C19 inhibition | - | 0.7910 | 79.10% |
| CYP2D6 inhibition | - | 0.9417 | 94.17% |
| CYP1A2 inhibition | - | 0.7822 | 78.22% |
| CYP2C8 inhibition | - | 0.7964 | 79.64% |
| CYP inhibitory promiscuity | - | 0.6377 | 63.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4926 | 49.26% |
| Eye corrosion | - | 0.9564 | 95.64% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | + | 0.5696 | 56.96% |
| Skin corrosion | - | 0.9731 | 97.31% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7308 | 73.08% |
| Acute Oral Toxicity (c) | III | 0.6809 | 68.09% |
| Estrogen receptor binding | - | 0.5519 | 55.19% |
| Androgen receptor binding | + | 0.6249 | 62.49% |
| Thyroid receptor binding | + | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | - | 0.6010 | 60.10% |
| Aromatase binding | - | 0.6609 | 66.09% |
| PPAR gamma | - | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.7618 | 76.18% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.00% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.50% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.68% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.13% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.95% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.41% | 99.18% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.01% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.84% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163044367 |
| LOTUS | LTS0270591 |
| wikiData | Q105175604 |