14alpha-Methyl-5alpha-cholest-9(11)-en-3beta-ol
| Internal ID | a08aebb1-b6db-40e2-89cc-41a79bb20fc4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4)O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C |
| InChI | InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h14,19-23,25,29H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,25-,26+,27-,28+/m1/s1 |
| InChI Key | ZQWIMCCBIVTVLN-OKNUAVKUSA-N |
| Popularity | 4 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 | 8.80 |
| Atomic LogP (AlogP) | 7.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| -9(11)-en-3beta-ol |
| SCHEMBL26642959 |
| CHEBI:172981 |
| (3S,5S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7306 | 73.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 0.7252 | 72.52% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5994 | 59.94% |
| P-glycoprotein inhibitior | - | 0.6084 | 60.84% |
| P-glycoprotein substrate | + | 0.6680 | 66.80% |
| CYP3A4 substrate | + | 0.6406 | 64.06% |
| 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 | - | 0.6108 | 61.08% |
| 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 | - | 0.9420 | 94.20% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4697 | 46.97% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5858 | 58.58% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7935 | 79.35% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.7478 | 74.78% |
| Thyroid receptor binding | + | 0.7187 | 71.87% |
| Glucocorticoid receptor binding | + | 0.8421 | 84.21% |
| Aromatase binding | + | 0.5996 | 59.96% |
| PPAR gamma | - | 0.5193 | 51.93% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.15% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.22% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.61% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.54% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.10% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.56% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.51% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.47% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.31% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.00% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.98% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.34% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.11% | 95.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.51% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14058303 |
| LOTUS | LTS0157921 |
| wikiData | Q105381797 |