(1S,5E,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol
| Internal ID | 2ca12a08-b6d7-440f-a532-79aa7232e3ac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1S,5E,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol |
| SMILES (Canonical) | CC1=CCC2=CCC(C2(CC(C(=CCC1)C)O)C)C(C)C |
| SMILES (Isomeric) | C/C/1=C\CC2=CC[C@H]([C@@]2(C[C@H](/C(=C/CC1)/C)O)C)C(C)C |
| InChI | InChI=1S/C20H32O/c1-14(2)18-12-11-17-10-9-15(3)7-6-8-16(4)19(21)13-20(17,18)5/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+/t18-,19+,20+/m0/s1 |
| InChI Key | CPCDVXPRDTVABD-ZNNUXXTPSA-N |
| Popularity | 1 reference 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 | 4.40 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,5E,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f438ed80-824f-11ee-945b-83c645c4db3c.jpg "2D Structure of (1S,5E,9E,11R,12aS)-6,10,12a-trimethyl-1-propan-2-yl-2,4,7,8,11,12-hexahydro-1H-cyclopenta[11]annulen-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.8887 | 88.87% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5836 | 58.36% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9438 | 94.38% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5087 | 50.87% |
| P-glycoprotein inhibitior | - | 0.8162 | 81.62% |
| P-glycoprotein substrate | - | 0.6857 | 68.57% |
| CYP3A4 substrate | + | 0.5804 | 58.04% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.9202 | 92.02% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.7994 | 79.94% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.7044 | 70.44% |
| CYP2C8 inhibition | - | 0.7789 | 77.89% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | + | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7901 | 79.01% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6450 | 64.50% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6200 | 62.00% |
| Acute Oral Toxicity (c) | III | 0.7888 | 78.88% |
| Estrogen receptor binding | - | 0.6952 | 69.52% |
| Androgen receptor binding | - | 0.6500 | 65.00% |
| Thyroid receptor binding | + | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | + | 0.5557 | 55.57% |
| Aromatase binding | - | 0.6092 | 60.92% |
| PPAR gamma | + | 0.5832 | 58.32% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9496 | 94.96% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.99% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.68% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.80% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.22% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.79% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.85% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.60% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.17% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.61% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.56% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.33% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.99% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.88% | 93.99% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.00% | 98.75% |
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 | 10356792 |
| LOTUS | LTS0255988 |
| wikiData | Q104967428 |