(1R,3aS,5Z,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
| Internal ID | 8d536d3e-e2ee-4f75-8673-91fe58759fad |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (1R,3aS,5Z,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-14(2)20(22)12-11-19(5)17(20)10-9-15(3)7-6-8-16(4)13-18(19)21/h7,13-14,17,22H,6,8-12H2,1-5H3/b15-7+,16-13-/t17-,19+,20-/m1/s1 |
| InChI Key | ZWOSBQCURPXOJS-KBGKLLAHSA-N |
| Popularity | 2 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 | 3.80 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5Z,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/0da0f540-8335-11ee-b630-cf3f3486300d.jpg "2D Structure of (1R,3aS,5Z,9E,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9036 | 90.36% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6514 | 65.14% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8030 | 80.30% |
| P-glycoprotein inhibitior | - | 0.7604 | 76.04% |
| P-glycoprotein substrate | - | 0.8453 | 84.53% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| 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 | - | 0.8019 | 80.19% |
| 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 | - | 0.9123 | 91.23% |
| Skin irritation | + | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4054 | 40.54% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5102 | 51.02% |
| skin sensitisation | + | 0.6177 | 61.77% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5721 | 57.21% |
| Acute Oral Toxicity (c) | III | 0.6877 | 68.77% |
| Estrogen receptor binding | + | 0.5289 | 52.89% |
| Androgen receptor binding | + | 0.5519 | 55.19% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.6477 | 64.77% |
| Aromatase binding | - | 0.5581 | 55.81% |
| PPAR gamma | + | 0.5472 | 54.72% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 97.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.76% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.42% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.55% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.38% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.46% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.36% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.10% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.71% | 93.03% |
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 | 162988139 |
| LOTUS | LTS0016032 |
| wikiData | Q105385080 |