24-Ethyllanosta-8,24(241)-diene-3beta,22-diol
| Internal ID | 19b2b558-3cd0-4d81-8a85-c4a83f4610d8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-17-[(Z,2S)-3-hydroxy-5-propan-2-ylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC=C(CC(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(C)C |
| SMILES (Isomeric) | C/C=C(/CC([C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)\C(C)C |
| InChI | InChI=1S/C32H54O2/c1-10-22(20(2)3)19-26(33)21(4)23-13-17-32(9)25-11-12-27-29(5,6)28(34)15-16-30(27,7)24(25)14-18-31(23,32)8/h10,20-21,23,26-28,33-34H,11-19H2,1-9H3/b22-10-/t21-,23+,26?,27-,28-,30+,31+,32-/m0/s1 |
| InChI Key | IOVOUVAKWVQQLB-NDZRUBFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O2 |
| Molecular Weight | 470.80 g/mol |
| Exact Mass | 470.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 8.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| CHEBI:203653 |
| (3S,5R,10S,13R,14R,17R)-17-[(Z,2S)-3-hydroxy-5-propan-2-ylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5912 | 59.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8377 | 83.77% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8181 | 81.81% |
| P-glycoprotein inhibitior | - | 0.5218 | 52.18% |
| P-glycoprotein substrate | - | 0.7363 | 73.63% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.4515 | 45.15% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7558 | 75.58% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6295 | 62.95% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.7825 | 78.25% |
| Androgen receptor binding | + | 0.7645 | 76.45% |
| Thyroid receptor binding | + | 0.6938 | 69.38% |
| Glucocorticoid receptor binding | + | 0.8143 | 81.43% |
| Aromatase binding | + | 0.6475 | 64.75% |
| PPAR gamma | + | 0.6110 | 61.10% |
| Honey bee toxicity | - | 0.8024 | 80.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 96.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.53% | 95.93% |
| CHEMBL240 | Q12809 | HERG | 93.09% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.84% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.98% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.40% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.48% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.67% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.02% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101705402 |
| LOTUS | LTS0090407 |
| wikiData | Q77379680 |