(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloct-7-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 | c4a30071-fb5d-469d-92b6-094dd7d7b392 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloct-7-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) | CC(CCC(C)C(C)C=C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)[C@@H](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/C29H48O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-21,23-27,30H,1,8-9,11-18H2,2-6H3/t19-,20+,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1 |
| InChI Key | NIWINMARCLDUPJ-VMQVIPOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloct-7-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/2023/11/4c644650-7fbf-11ee-9c5f-1b84f0919444.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R,6S)-5,6-dimethyloct-7-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 | + | 0.5106 | 51.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5528 | 55.28% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.8828 | 88.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8208 | 82.08% |
| P-glycoprotein inhibitior | - | 0.5243 | 52.43% |
| P-glycoprotein substrate | + | 0.7186 | 71.86% |
| CYP3A4 substrate | + | 0.7275 | 72.75% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7857 | 78.57% |
| CYP2C9 inhibition | - | 0.8904 | 89.04% |
| CYP2C19 inhibition | - | 0.8735 | 87.35% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.9087 | 90.87% |
| CYP2C8 inhibition | + | 0.4599 | 45.99% |
| CYP inhibitory promiscuity | - | 0.7479 | 74.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9734 | 97.34% |
| Skin irritation | + | 0.5617 | 56.17% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7307 | 73.07% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6102 | 61.02% |
| skin sensitisation | + | 0.5694 | 56.94% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7401 | 74.01% |
| Acute Oral Toxicity (c) | I | 0.5255 | 52.55% |
| Estrogen receptor binding | + | 0.8713 | 87.13% |
| Androgen receptor binding | + | 0.8098 | 80.98% |
| Thyroid receptor binding | + | 0.6264 | 62.64% |
| Glucocorticoid receptor binding | + | 0.7549 | 75.49% |
| Aromatase binding | - | 0.5217 | 52.17% |
| PPAR gamma | - | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.7277 | 72.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.88% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.29% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.14% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.93% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.28% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.20% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.84% | 95.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.47% | 89.00% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.44% | 81.88% |
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 | 163090967 |
| LOTUS | LTS0087954 |
| wikiData | Q105180018 |