(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | b48ca7d0-a5dc-472c-adcc-668d954733f9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C)C(C)C |
| InChI | InChI=1S/C30H50O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h9-10,12,20-26,31H,8,11,13-19H2,1-7H3/b10-9+/t21-,22-,23+,24+,25-,26+,28+,29-,30+/m1/s1 |
| InChI Key | GHIZCSMTYWOBQA-ODRJWODASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 8.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/26da2c60-8304-11ee-938f-bbf90206bdea.jpg "2D Structure of (3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5951 | 59.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | + | 0.9834 | 98.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.4570 | 45.70% |
| P-glycoprotein substrate | + | 0.5487 | 54.87% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | - | 0.5896 | 58.96% |
| CYP inhibitory promiscuity | + | 0.5816 | 58.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | + | 0.5848 | 58.48% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7445 | 74.45% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5294 | 52.94% |
| skin sensitisation | + | 0.5663 | 56.63% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7961 | 79.61% |
| Acute Oral Toxicity (c) | III | 0.7147 | 71.47% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.7439 | 74.39% |
| Thyroid receptor binding | + | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | + | 0.5256 | 52.56% |
| PPAR gamma | - | 0.5096 | 50.96% |
| Honey bee toxicity | - | 0.8161 | 81.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 98.41% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.84% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.01% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.36% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.46% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.05% | 98.95% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.00% | 88.81% |
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 | 162993067 |
| LOTUS | LTS0007994 |
| wikiData | Q105008555 |