(3S,3aS,6E,9S,10E)-3a,6,10-trimethyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol
| Internal ID | 348628c2-81a4-4d48-91cf-2b2f8141a528 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3S,3aS,6E,9S,10E)-3a,6,10-trimethyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-14(2)18-10-9-17-8-7-16(4)19(21)11-6-15(3)12-13-20(17,18)5/h6-7,9,14,18-19,21H,8,10-13H2,1-5H3/b15-6+,16-7+/t18-,19-,20+/m0/s1 |
| InChI Key | XMRZBYLPBMUDBV-JZHLSYHYSA-N |
| Popularity | 4 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 | 4.60 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6E,9S,10E)-3a,6,10-trimethyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/aa675680-80f9-11ee-807f-1bc55536ff42.jpg "2D Structure of (3S,3aS,6E,9S,10E)-3a,6,10-trimethyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.9114 | 91.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5836 | 58.36% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8167 | 81.67% |
| P-glycoprotein substrate | - | 0.7183 | 71.83% |
| CYP3A4 substrate | + | 0.5680 | 56.80% |
| 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 | - | 0.8271 | 82.71% |
| CYP inhibitory promiscuity | - | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9788 | 97.88% |
| Skin irritation | + | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7627 | 76.27% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5595 | 55.95% |
| skin sensitisation | + | 0.6450 | 64.50% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8049 | 80.49% |
| Acute Oral Toxicity (c) | III | 0.7888 | 78.88% |
| Estrogen receptor binding | - | 0.6917 | 69.17% |
| Androgen receptor binding | - | 0.5805 | 58.05% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | + | 0.6679 | 66.79% |
| Aromatase binding | - | 0.4826 | 48.26% |
| PPAR gamma | + | 0.6248 | 62.48% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 94.17% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.97% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.90% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.48% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.38% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.19% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.92% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.14% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.38% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
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 | 10979096 |
| LOTUS | LTS0087937 |
| wikiData | Q105331396 |