1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol
| Internal ID | 93b8177e-1d31-42a4-a2d5-d4ce6e1e2d07 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-13-6-8-20(5)9-7-16(19(3,4)23)18(20)17(22)12-14(2)11-15(21)10-13/h6,8,11,13,15-18,21-23H,7,9-10,12H2,1-5H3 |
| InChI Key | QWIUMSWXLCXCSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/edb546c0-853c-11ee-9653-2b7ec9c01a38.jpg "2D Structure of 1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.5621 | 56.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4462 | 44.62% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4794 | 47.94% |
| P-glycoprotein inhibitior | - | 0.9059 | 90.59% |
| P-glycoprotein substrate | - | 0.5653 | 56.53% |
| CYP3A4 substrate | + | 0.6496 | 64.96% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8745 | 87.45% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.8614 | 86.14% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7597 | 75.97% |
| CYP2C8 inhibition | - | 0.5767 | 57.67% |
| CYP inhibitory promiscuity | - | 0.8536 | 85.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.9832 | 98.32% |
| Skin irritation | + | 0.6075 | 60.75% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7342 | 73.42% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5550 | 55.50% |
| skin sensitisation | + | 0.6055 | 60.55% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7490 | 74.90% |
| Acute Oral Toxicity (c) | III | 0.6507 | 65.07% |
| Estrogen receptor binding | + | 0.7123 | 71.23% |
| Androgen receptor binding | + | 0.5774 | 57.74% |
| Thyroid receptor binding | + | 0.7757 | 77.57% |
| Glucocorticoid receptor binding | + | 0.7475 | 74.75% |
| Aromatase binding | + | 0.6090 | 60.90% |
| PPAR gamma | - | 0.5336 | 53.36% |
| Honey bee toxicity | - | 0.7653 | 76.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8530 | 85.30% |
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 | 98.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.37% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.37% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.50% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.85% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.84% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.53% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.43% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.78% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.64% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.18% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.05% | 97.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.83% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.59% | 93.04% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.53% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.24% | 93.56% |
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 | 74000143 |
| LOTUS | LTS0085975 |
| wikiData | Q105229202 |