3a,10-Dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol
| Internal ID | 7816c8ef-c745-4d9e-88a1-1970458bdbb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 3a,10-dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-14(2)17-11-12-20(5)13-19(21)16(4)8-6-7-15(3)9-10-18(17)20/h7,10,14,17,19,21H,4,6,8-9,11-13H2,1-3,5H3 |
| InChI Key | LVJSJETVMXBUIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3a,10-Dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3a10-dimethyl-6-methylidene-1-propan-2-yl-123457811-octahydrocyclopenta11annulen-5-ol.jpg "2D Structure of 3a,10-Dimethyl-6-methylidene-1-propan-2-yl-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.9225 | 92.25% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5393 | 53.93% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.8446 | 84.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5801 | 58.01% |
| P-glycoprotein inhibitior | - | 0.8208 | 82.08% |
| P-glycoprotein substrate | - | 0.7532 | 75.32% |
| CYP3A4 substrate | + | 0.5917 | 59.17% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.9133 | 91.33% |
| CYP2C9 inhibition | - | 0.7899 | 78.99% |
| CYP2C19 inhibition | - | 0.7461 | 74.61% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7470 | 74.70% |
| CYP2C8 inhibition | - | 0.7111 | 71.11% |
| CYP inhibitory promiscuity | - | 0.8479 | 84.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5721 | 57.21% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.9223 | 92.23% |
| Skin irritation | + | 0.7221 | 72.21% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8179 | 81.79% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5820 | 58.20% |
| skin sensitisation | + | 0.5832 | 58.32% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7193 | 71.93% |
| Acute Oral Toxicity (c) | III | 0.7953 | 79.53% |
| Estrogen receptor binding | - | 0.7386 | 73.86% |
| Androgen receptor binding | - | 0.6303 | 63.03% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.6677 | 66.77% |
| Aromatase binding | + | 0.5909 | 59.09% |
| PPAR gamma | - | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.8770 | 87.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 96.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.51% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.45% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.96% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.43% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.60% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.68% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.98% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.83% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.11% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73240767 |
| LOTUS | LTS0005782 |
| wikiData | Q105157879 |