(1S,3aS,5E,9E)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
| Internal ID | d34e2f82-891f-4e2c-b231-e0ae70493a8b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1S,3aS,5E,9E)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,18,22H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t18?,19-,20+/m1/s1 |
| InChI Key | MCJSLFXSJDGDHD-KUXWTPHXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3aS,5E,9E)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/c910a400-85a1-11ee-b370-6193b66e46f5.jpg "2D Structure of (1S,3aS,5E,9E)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,8,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9179 | 91.79% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8160 | 81.60% |
| P-glycoprotein inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | + | 0.5586 | 55.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.7917 | 79.17% |
| CYP2D6 inhibition | - | 0.9538 | 95.38% |
| CYP1A2 inhibition | - | 0.7292 | 72.92% |
| CYP2C8 inhibition | - | 0.8803 | 88.03% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | + | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6810 | 68.10% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5293 | 52.93% |
| skin sensitisation | + | 0.6177 | 61.77% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6914 | 69.14% |
| Acute Oral Toxicity (c) | III | 0.6877 | 68.77% |
| Estrogen receptor binding | - | 0.5147 | 51.47% |
| Androgen receptor binding | - | 0.5500 | 55.00% |
| Thyroid receptor binding | + | 0.6854 | 68.54% |
| Glucocorticoid receptor binding | - | 0.4828 | 48.28% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6648 | 66.48% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9581 | 95.81% |
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 | 97.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.01% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.94% | 93.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.32% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.20% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.29% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.05% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.24% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.00% | 97.79% |
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 | 162973160 |
| LOTUS | LTS0156518 |
| wikiData | Q105161255 |