(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 5c9d555c-05bd-4ea5-909d-76247dd08f27 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O/c1-20(2)25(29(4,5)6)12-9-21(3)26-13-14-27-24-11-10-22-19-23(32)15-17-30(22,7)28(24)16-18-31(26,27)8/h10,21,23-28,32H,1,9,11-19H2,2-8H3/t21-,23+,24+,25-,26-,27+,28+,30+,31-/m1/s1 |
| InChI Key | XSDDNSUCLCIHER-BXPWWIANSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 8.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/bb50d340-86fb-11ee-a73e-df93a8d8fc39.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-tert-butyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5214 | 52.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.5850 | 58.50% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | - | 0.4897 | 48.97% |
| P-glycoprotein substrate | + | 0.8297 | 82.97% |
| CYP3A4 substrate | + | 0.7433 | 74.33% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | + | 0.4782 | 47.82% |
| CYP inhibitory promiscuity | - | 0.7021 | 70.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9539 | 95.39% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6945 | 69.45% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | + | 0.6283 | 62.83% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7808 | 78.08% |
| Acute Oral Toxicity (c) | I | 0.7707 | 77.07% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.7753 | 77.53% |
| Thyroid receptor binding | + | 0.6539 | 65.39% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.5668 | 56.68% |
| PPAR gamma | + | 0.5467 | 54.67% |
| Honey bee toxicity | - | 0.7262 | 72.62% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 98.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.77% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.37% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.99% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.66% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.69% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.07% | 96.43% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.96% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.81% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.21% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.05% | 97.79% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.44% | 89.05% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.86% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162905564 |
| LOTUS | LTS0000181 |
| wikiData | Q105340966 |