6,9-Dimethyl-3-propan-2-yl-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulene
| Internal ID | d3c06342-2864-47ed-834f-2e11ab5e19f0 |
| Taxonomy | Benzenoids |
| IUPAC Name | 6,9-dimethyl-3-propan-2-yl-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28/c1-12(2)15-9-10-18-17(15)8-6-14(4)16-7-5-13(3)11-19(16)18/h5,7,11-12,14-15,17-18H,6,8-10H2,1-4H3 |
| InChI Key | DDVLXMNEPBBSDH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28 |
| Molecular Weight | 256.40 g/mol |
| Exact Mass | 256.219100893 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6,9-Dimethyl-3-propan-2-yl-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulene](https://plantaedb.com/storage/docs/compounds/2023/11/69-dimethyl-3-propan-2-yl-1233a45610b-octahydrobenzoeazulene.jpg "2D Structure of 6,9-Dimethyl-3-propan-2-yl-1,2,3,3a,4,5,6,10b-octahydrobenzo[e]azulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9726 | 97.26% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7265 | 72.65% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein inhibitior | - | 0.8346 | 83.46% |
| P-glycoprotein substrate | - | 0.6818 | 68.18% |
| CYP3A4 substrate | - | 0.5281 | 52.81% |
| CYP2C9 substrate | - | 0.6431 | 64.31% |
| CYP2D6 substrate | + | 0.4176 | 41.76% |
| CYP3A4 inhibition | - | 0.9613 | 96.13% |
| CYP2C9 inhibition | - | 0.8497 | 84.97% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.5994 | 59.94% |
| CYP2C8 inhibition | - | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.8350 | 83.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4867 | 48.67% |
| Eye corrosion | - | 0.7669 | 76.69% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | + | 0.5979 | 59.79% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9281 | 92.81% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7466 | 74.66% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6175 | 61.75% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8001 | 80.01% |
| Acute Oral Toxicity (c) | IV | 0.5939 | 59.39% |
| Estrogen receptor binding | - | 0.5913 | 59.13% |
| Androgen receptor binding | + | 0.7567 | 75.67% |
| Thyroid receptor binding | - | 0.4937 | 49.37% |
| Glucocorticoid receptor binding | - | 0.7005 | 70.05% |
| Aromatase binding | - | 0.8450 | 84.50% |
| PPAR gamma | - | 0.8600 | 86.00% |
| Honey bee toxicity | - | 0.9263 | 92.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.81% | 97.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.75% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.65% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.07% | 93.18% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.95% | 89.62% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.73% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.36% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.14% | 99.18% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 87.61% | 93.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.43% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.42% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.17% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.18% | 91.11% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 83.08% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.11% | 90.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.87% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.77% | 95.89% |
| CHEMBL3568 | P29475 | Nitric-oxide synthase, brain | 80.55% | 95.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162896907 |
| LOTUS | LTS0195960 |
| wikiData | Q104976914 |