(1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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 | 608bf2e4-d495-49ab-acf3-301a7b81fa52 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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(CCC=C(C)C)C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)C |
| SMILES (Isomeric) | C[C@H](CCC=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/C27H44O3/c1-16(2)7-6-8-17(3)21-11-12-22-20-10-9-18-13-19(28)14-24(30)27(18,5)25(20)23(29)15-26(21,22)4/h7,9,17,19-25,28-30H,6,8,10-15H2,1-5H3/t17-,19-,20+,21-,22+,23-,24+,25-,26-,27-/m1/s1 |
| InChI Key | XCQNGBGTCUKMDI-MIPGKGNCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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/dd5ae300-8679-11ee-9316-a7fb04a016cf.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-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 | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.5661 | 56.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5034 | 50.34% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8693 | 86.93% |
| P-glycoprotein inhibitior | - | 0.5746 | 57.46% |
| P-glycoprotein substrate | + | 0.6173 | 61.73% |
| CYP3A4 substrate | + | 0.6951 | 69.51% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8438 | 84.38% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.8883 | 88.83% |
| CYP2C8 inhibition | - | 0.6559 | 65.59% |
| CYP inhibitory promiscuity | - | 0.5436 | 54.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9771 | 97.71% |
| Skin irritation | + | 0.5896 | 58.96% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.7015 | 70.15% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7194 | 71.94% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5117 | 51.17% |
| skin sensitisation | - | 0.6423 | 64.23% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5738 | 57.38% |
| Acute Oral Toxicity (c) | I | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | + | 0.7730 | 77.30% |
| Thyroid receptor binding | + | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | + | 0.7625 | 76.25% |
| Aromatase binding | + | 0.6769 | 67.69% |
| PPAR gamma | + | 0.5938 | 59.38% |
| Honey bee toxicity | - | 0.7399 | 73.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 96.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.33% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.54% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.84% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.78% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.50% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.94% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.73% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.04% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.45% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.53% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.31% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.61% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.28% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
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 | 25141356 |
| LOTUS | LTS0077590 |
| wikiData | Q105325344 |