3a,5a,8-Trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene
| Internal ID | 9bf37713-eb1d-40a7-9a8a-f2ac44a03820 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene |
| SMILES (Canonical) | CC1=CCC2(CCC3(CCC(=C3C2CC1)C(C)C)C)C |
| SMILES (Isomeric) | CC1=CCC2(CCC3(CCC(=C3C2CC1)C(C)C)C)C |
| InChI | InChI=1S/C20H32/c1-14(2)16-9-11-20(5)13-12-19(4)10-8-15(3)6-7-17(19)18(16)20/h8,14,17H,6-7,9-13H2,1-5H3 |
| InChI Key | HYUVPCPBEOBIGN-UHFFFAOYSA-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 | 5.70 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3a,5a,8-Trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene](https://plantaedb.com/storage/docs/compounds/2023/11/3a5a8-trimethyl-1-propan-2-yl-2345691010a-octahydrocycloheptaeindene.jpg "2D Structure of 3a,5a,8-Trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9098 | 90.98% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.7289 | 72.89% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9537 | 95.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5664 | 56.64% |
| P-glycoprotein inhibitior | - | 0.7417 | 74.17% |
| P-glycoprotein substrate | - | 0.8336 | 83.36% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.9170 | 91.70% |
| CYP2C9 inhibition | - | 0.7249 | 72.49% |
| CYP2C19 inhibition | - | 0.7247 | 72.47% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.7863 | 78.63% |
| CYP2C8 inhibition | - | 0.8496 | 84.96% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4675 | 46.75% |
| Eye corrosion | - | 0.9351 | 93.51% |
| Eye irritation | + | 0.5401 | 54.01% |
| Skin irritation | + | 0.5515 | 55.15% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.8082 | 80.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8580 | 85.80% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | + | 0.8223 | 82.23% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | - | 0.5946 | 59.46% |
| Androgen receptor binding | + | 0.5366 | 53.66% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | - | 0.5509 | 55.09% |
| Aromatase binding | + | 0.7105 | 71.05% |
| PPAR gamma | - | 0.7558 | 75.58% |
| Honey bee toxicity | - | 0.7843 | 78.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 96.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.45% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.45% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.55% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.34% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163048450 |
| LOTUS | LTS0237807 |
| wikiData | Q105110650 |