(3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 32379681-0b12-49ed-b1f0-c6d6d587a919 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h9-10,19-28,31H,8,11-18H2,1-7H3/b10-9+/t20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| InChI Key | HSWOGZWSFVSUII-XGRGQCDYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1a84e620-8602-11ee-9b93-83f65197c0ec.jpg "2D Structure of (3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5263 | 52.63% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5064 | 50.64% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8210 | 82.10% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5213 | 52.13% |
| P-glycoprotein inhibitior | - | 0.4858 | 48.58% |
| P-glycoprotein substrate | - | 0.6053 | 60.53% |
| CYP3A4 substrate | + | 0.6706 | 67.06% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | - | 0.8250 | 82.50% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.7664 | 76.64% |
| CYP2C8 inhibition | - | 0.8166 | 81.66% |
| CYP inhibitory promiscuity | - | 0.5769 | 57.69% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | + | 0.5681 | 56.81% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3763 | 37.63% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5600 | 56.00% |
| skin sensitisation | + | 0.6581 | 65.81% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9371 | 93.71% |
| Acute Oral Toxicity (c) | III | 0.7381 | 73.81% |
| Estrogen receptor binding | + | 0.7762 | 77.62% |
| Androgen receptor binding | + | 0.7459 | 74.59% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | + | 0.7088 | 70.88% |
| Aromatase binding | - | 0.5166 | 51.66% |
| PPAR gamma | + | 0.5487 | 54.87% |
| Honey bee toxicity | - | 0.7387 | 73.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 98.13% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.99% | 90.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.59% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.70% | 98.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.65% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.07% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.81% | 95.93% |
| CHEMBL268 | P43235 | Cathepsin K | 87.76% | 96.85% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.56% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.03% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.82% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.74% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.19% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.29% | 95.58% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.25% | 97.64% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.66% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.01% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.82% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.67% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.33% | 99.18% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.33% | 98.03% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.30% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.04% | 97.79% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.87% | 97.47% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.73% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.53% | 95.92% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.50% | 95.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.26% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.03% | 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 | 101611235 |
| LOTUS | LTS0008278 |
| wikiData | Q105033294 |