(1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
| Internal ID | aeece4d1-6b02-4fc9-b960-a99f06581ae8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)C |
| SMILES (Isomeric) | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)O)C |
| InChI | InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)22-11-12-23-21-10-9-19-13-20(29)14-25(31)28(19,6)26(21)24(30)15-27(22,23)5/h9,16,18,20-26,29-31H,3,7-8,10-15H2,1-2,4-6H3/t18-,20-,21+,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
| InChI Key | BNMQFLIJHYMYTJ-DMELRQCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O3 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bec34c40-8623-11ee-a264-559ab191dd1b.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.6052 | 60.52% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5912 | 59.12% |
| OATP2B1 inhibitior | - | 0.5806 | 58.06% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6501 | 65.01% |
| P-glycoprotein inhibitior | - | 0.6089 | 60.89% |
| P-glycoprotein substrate | + | 0.6679 | 66.79% |
| CYP3A4 substrate | + | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8271 | 82.71% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.8209 | 82.09% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8789 | 87.89% |
| CYP2C8 inhibition | + | 0.4938 | 49.38% |
| CYP inhibitory promiscuity | - | 0.5815 | 58.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6194 | 61.94% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9587 | 95.87% |
| Skin irritation | + | 0.5607 | 56.07% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7615 | 76.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6919 | 69.19% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5149 | 51.49% |
| skin sensitisation | - | 0.6477 | 64.77% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5997 | 59.97% |
| Acute Oral Toxicity (c) | I | 0.8461 | 84.61% |
| Estrogen receptor binding | + | 0.7559 | 75.59% |
| Androgen receptor binding | + | 0.7646 | 76.46% |
| Thyroid receptor binding | + | 0.6636 | 66.36% |
| Glucocorticoid receptor binding | + | 0.7343 | 73.43% |
| Aromatase binding | + | 0.5332 | 53.32% |
| PPAR gamma | + | 0.5526 | 55.26% |
| Honey bee toxicity | - | 0.6852 | 68.52% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.44% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.76% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.97% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.30% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.71% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.86% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.31% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.85% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.78% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.19% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 80.98% | 87.16% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21587642 |
| LOTUS | LTS0256558 |
| wikiData | Q104938897 |