(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-tert-butyl-6-methylhepta-3,6-dien-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 | 7bfda014-98f7-4964-94ed-3b8fbaf557e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-tert-butyl-6-methylhepta-3,6-dien-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) | CC(C=CC(C(=C)C)C(C)(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C(=C)C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C31H50O/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/h9-10,12,21,23-28,32H,1,11,13-19H2,2-8H3/b12-9+/t21-,23+,24+,25-,26-,27+,28+,30+,31-/m1/s1 |
| InChI Key | XKEISTFYSMCXHM-ZKUJYSDNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H50O |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.36 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-tert-butyl-6-methylhepta-3,6-dien-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/2023/11/936c7b40-8507-11ee-a0f2-0b2bd6d13cee.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5-tert-butyl-6-methylhepta-3,6-dien-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 | - | 0.5576 | 55.76% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4644 | 46.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | - | 0.2672 | 26.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7592 | 75.92% |
| P-glycoprotein inhibitior | + | 0.6120 | 61.20% |
| P-glycoprotein substrate | + | 0.7044 | 70.44% |
| CYP3A4 substrate | + | 0.7309 | 73.09% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8746 | 87.46% |
| CYP2C9 inhibition | - | 0.8898 | 88.98% |
| CYP2C19 inhibition | - | 0.8786 | 87.86% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | - | 0.9082 | 90.82% |
| CYP2C8 inhibition | + | 0.5478 | 54.78% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | + | 0.6280 | 62.80% |
| Skin corrosion | - | 0.9501 | 95.01% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7930 | 79.30% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6259 | 62.59% |
| skin sensitisation | + | 0.6242 | 62.42% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8295 | 82.95% |
| Acute Oral Toxicity (c) | I | 0.7715 | 77.15% |
| Estrogen receptor binding | + | 0.8239 | 82.39% |
| Androgen receptor binding | + | 0.7590 | 75.90% |
| Thyroid receptor binding | + | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | + | 0.7387 | 73.87% |
| Aromatase binding | - | 0.5348 | 53.48% |
| PPAR gamma | + | 0.5822 | 58.22% |
| Honey bee toxicity | - | 0.6880 | 68.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 97.64% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.70% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.39% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.56% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.32% | 80.96% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.90% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.78% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.38% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.13% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.95% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.43% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.16% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.11% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162946893 |
| LOTUS | LTS0082070 |
| wikiData | Q105329442 |