(1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol
| Internal ID | 0696b63c-0c50-4639-8b25-f2343a3ea7a6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (1S,2R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-2,3,4,4a,5,6,8,8a,9,10-decahydrophenanthrene-2,10a-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-5-17(2)10-11-18(3)14(12-17)8-9-20(23)15(18)6-7-16(22)19(20,4)13-21/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15+,16-,17-,18-,19+,20-/m1/s1 |
| InChI Key | ZARKXXVUJFPNPY-RCGQGYBOSA-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 | 4.30 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | + | 0.5753 | 57.53% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5357 | 53.57% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6845 | 68.45% |
| BSEP inhibitior | - | 0.7329 | 73.29% |
| P-glycoprotein inhibitior | - | 0.9065 | 90.65% |
| P-glycoprotein substrate | - | 0.7624 | 76.24% |
| CYP3A4 substrate | + | 0.6443 | 64.43% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.6466 | 64.66% |
| CYP2C9 inhibition | - | 0.7637 | 76.37% |
| CYP2C19 inhibition | - | 0.7435 | 74.35% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.7376 | 73.76% |
| CYP2C8 inhibition | - | 0.7104 | 71.04% |
| CYP inhibitory promiscuity | - | 0.8540 | 85.40% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7109 | 71.09% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | - | 0.6296 | 62.96% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7491 | 74.91% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7101 | 71.01% |
| skin sensitisation | - | 0.8004 | 80.04% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5950 | 59.50% |
| Acute Oral Toxicity (c) | III | 0.6900 | 69.00% |
| Estrogen receptor binding | + | 0.9108 | 91.08% |
| Androgen receptor binding | + | 0.5500 | 55.00% |
| Thyroid receptor binding | + | 0.7080 | 70.80% |
| Glucocorticoid receptor binding | + | 0.8160 | 81.60% |
| Aromatase binding | + | 0.6731 | 67.31% |
| PPAR gamma | - | 0.5655 | 56.55% |
| Honey bee toxicity | - | 0.8222 | 82.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 | 94.71% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.53% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.04% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.71% | 92.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.60% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.53% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.22% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.05% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.61% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.44% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.08% | 92.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.91% | 91.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.72% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.35% | 97.64% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 83.51% | 85.49% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.97% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.89% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.27% | 95.52% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.93% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.43% | 98.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.06% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.89% | 96.61% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 80.71% | 97.34% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.42% | 91.71% |
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 | 101320285 |
| LOTUS | LTS0160947 |
| wikiData | Q105370076 |