3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol
| Internal ID | b075d462-9f94-4f7d-a40b-5f241aa3f706 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-13(2)16-10-11-20(5)12-19(22)15(4)7-9-18(21)14(3)6-8-17(16)20/h7,17-19,21-22H,3,6,8-12H2,1-2,4-5H3 |
| InChI Key | NIOCAVKAQAULTR-UHFFFAOYSA-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) | 40.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e1a038c0-8627-11ee-afc1-b7ca115cb9d3.jpg "2D Structure of 3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,5,8,9,11,12,12a-octahydro-2H-cyclopenta[11]annulene-5,9-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.7960 | 79.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4789 | 47.89% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.8279 | 82.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8364 | 83.64% |
| P-glycoprotein inhibitior | - | 0.7535 | 75.35% |
| P-glycoprotein substrate | - | 0.7893 | 78.93% |
| CYP3A4 substrate | + | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8494 | 84.94% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.6841 | 68.41% |
| CYP2C8 inhibition | - | 0.7093 | 70.93% |
| CYP inhibitory promiscuity | - | 0.8199 | 81.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5853 | 58.53% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.7047 | 70.47% |
| Skin irritation | + | 0.6356 | 63.56% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6471 | 64.71% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6399 | 63.99% |
| Acute Oral Toxicity (c) | III | 0.6152 | 61.52% |
| Estrogen receptor binding | + | 0.5445 | 54.45% |
| Androgen receptor binding | - | 0.5630 | 56.30% |
| Thyroid receptor binding | + | 0.6560 | 65.60% |
| Glucocorticoid receptor binding | + | 0.7633 | 76.33% |
| Aromatase binding | - | 0.5096 | 50.96% |
| PPAR gamma | - | 0.6022 | 60.22% |
| Honey bee toxicity | - | 0.8795 | 87.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.55% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.76% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.79% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.00% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.66% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.26% | 93.40% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.25% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.74% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.61% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73825133 |
| LOTUS | LTS0055187 |
| wikiData | Q105179923 |