(3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ff69d0cc-83fd-421b-9e38-2ac3b8293cc4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3=C2CCC4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-22,24-25,29H,7-17H2,1-6H3/t19-,20-,21+,22+,24-,25+,27+,28-/m1/s1 |
| InChI Key | RFSQQROZMSPZKI-SZOUJYBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/adc8c460-8267-11ee-8f56-c902a376281c.jpg "2D Structure of (3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7265 | 72.65% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 0.7255 | 72.55% |
| OATP1B1 inhibitior | + | 0.8129 | 81.29% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7762 | 77.62% |
| P-glycoprotein inhibitior | - | 0.5808 | 58.08% |
| P-glycoprotein substrate | - | 0.5502 | 55.02% |
| CYP3A4 substrate | + | 0.6252 | 62.52% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.8025 | 80.25% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8924 | 89.24% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7837 | 78.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5352 | 53.52% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5102 | 51.02% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6530 | 65.30% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.7787 | 77.87% |
| Thyroid receptor binding | + | 0.7030 | 70.30% |
| Glucocorticoid receptor binding | + | 0.8287 | 82.87% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 96.58% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.16% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.94% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.44% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.80% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.93% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.64% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.42% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.17% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.96% | 94.45% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.16% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185778 |
| LOTUS | LTS0155868 |
| wikiData | Q105235590 |