(3R,3aS,6aS,10aS,10bR)-3a,9-dimethyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulene
| Internal ID | da1688e9-40f4-453e-bf87-d54fd10f16f0 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (3R,3aS,6aS,10aS,10bR)-3a,9-dimethyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulene |
| SMILES (Canonical) | CC1=CC2C(CC1)C(=C)CCC3(C2CCC3C(C)C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@H](CC1)C(=C)CC[C@@]3([C@@H]2CC[C@@H]3C(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/h12-13,16-19H,4,6-11H2,1-3,5H3/t16-,17+,18-,19-,20+/m1/s1 |
| InChI Key | GDWHZVKIZMYMPM-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 | 6.10 |
| 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,9-dimethyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulene](https://plantaedb.com/storage/docs/compounds/2023/11/0d27dbc0-8269-11ee-b52f-f33d717a83d4.jpg "2D Structure of (3R,3aS,6aS,10aS,10bR)-3a,9-dimethyl-6-methylidene-3-propan-2-yl-1,2,3,4,5,6a,7,8,10a,10b-decahydrobenzo[e]azulene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8429 | 84.29% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.8296 | 82.96% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8132 | 81.32% |
| P-glycoprotein inhibitior | - | 0.6643 | 66.43% |
| P-glycoprotein substrate | - | 0.8230 | 82.30% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.7857 | 78.57% |
| CYP2C19 inhibition | - | 0.7457 | 74.57% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7484 | 74.84% |
| CYP2C8 inhibition | - | 0.8087 | 80.87% |
| CYP inhibitory promiscuity | - | 0.6722 | 67.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.4950 | 49.50% |
| Eye corrosion | - | 0.9480 | 94.80% |
| Eye irritation | - | 0.8468 | 84.68% |
| Skin irritation | + | 0.5266 | 52.66% |
| Skin corrosion | - | 0.9769 | 97.69% |
| Ames mutagenesis | - | 0.6444 | 64.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6423 | 64.23% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5897 | 58.97% |
| skin sensitisation | + | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7552 | 75.52% |
| Acute Oral Toxicity (c) | III | 0.7957 | 79.57% |
| Estrogen receptor binding | - | 0.5717 | 57.17% |
| Androgen receptor binding | + | 0.7236 | 72.36% |
| Thyroid receptor binding | + | 0.5785 | 57.85% |
| Glucocorticoid receptor binding | + | 0.6022 | 60.22% |
| Aromatase binding | - | 0.5698 | 56.98% |
| PPAR gamma | - | 0.6968 | 69.68% |
| Honey bee toxicity | - | 0.7205 | 72.05% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 96.20% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.23% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.90% | 99.18% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.51% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.21% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.54% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.45% | 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 | 163034262 |
| LOTUS | LTS0104298 |
| wikiData | Q105007001 |