(3R,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | 2223c8ed-99af-47c1-858d-be0dac7a003d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3R,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)C)C)C)C(C)C |
| InChI | InChI=1S/C30H50/c1-8-23(20(2)3)10-9-22(5)26-13-14-27-25-12-11-24-19-21(4)15-17-29(24,6)28(25)16-18-30(26,27)7/h9-11,20-23,25-28H,8,12-19H2,1-7H3/b10-9+/t21-,22-,23+,25-,26-,27-,28-,29-,30-/m1/s1 |
| InChI Key | GYDIPQRLDOTECG-PYURGGGNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 9.08 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3R,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/07/021e3700-24de-11ee-9732-1ba22fbd00d1.jpg "2D Structure of (3R,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5653 | 56.53% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5766 | 57.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9465 | 94.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8095 | 80.95% |
| P-glycoprotein inhibitior | + | 0.6798 | 67.98% |
| P-glycoprotein substrate | + | 0.5722 | 57.22% |
| CYP3A4 substrate | + | 0.6910 | 69.10% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.7460 | 74.60% |
| CYP3A4 inhibition | - | 0.8526 | 85.26% |
| CYP2C9 inhibition | - | 0.7561 | 75.61% |
| CYP2C19 inhibition | - | 0.6477 | 64.77% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.7983 | 79.83% |
| CYP2C8 inhibition | + | 0.5601 | 56.01% |
| CYP inhibitory promiscuity | + | 0.8036 | 80.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5150 | 51.50% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.8392 | 83.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7170 | 71.70% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | + | 0.8023 | 80.23% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8369 | 83.69% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.8742 | 87.42% |
| Androgen receptor binding | + | 0.7743 | 77.43% |
| Thyroid receptor binding | + | 0.5654 | 56.54% |
| Glucocorticoid receptor binding | + | 0.6875 | 68.75% |
| Aromatase binding | - | 0.6554 | 65.54% |
| PPAR gamma | + | 0.5739 | 57.39% |
| Honey bee toxicity | - | 0.7624 | 76.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.90% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.54% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.65% | 95.93% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.83% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.57% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.65% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.45% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.45% | 96.38% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.27% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.66% | 90.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 85.03% | 89.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.49% | 100.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.01% | 96.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.84% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 95.89% |
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