Cholesta-5,20-dien-3-ol, (3beta)-
| Internal ID | faa52513-30d6-463e-8f7e-c799ee9cea95 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-(6-methylhept-1-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CCCC(=C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)CCCC(=C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18,21-25,28H,3,6-8,10-17H2,1-2,4-5H3/t21-,22-,23+,24-,25-,26-,27+/m0/s1 |
| InChI Key | UYTUOBVSKUYFBB-PKGHVVLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Cholesta-5,20-dien-3-ol, (3.beta.)- |
| SCHEMBL9965256 |
| UYTUOBVSKUYFBB-PKGHVVLQSA-N |
| Cholesta-5,20-dien-3.beta.-ol |
| 5,20(21)-Cholestadien-3.beta.-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6362 | 63.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8536 | 85.36% |
| P-glycoprotein inhibitior | - | 0.5406 | 54.06% |
| P-glycoprotein substrate | + | 0.7972 | 79.72% |
| CYP3A4 substrate | + | 0.7502 | 75.02% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | + | 0.4644 | 46.44% |
| CYP inhibitory promiscuity | - | 0.7021 | 70.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7420 | 74.20% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6702 | 67.02% |
| skin sensitisation | + | 0.6283 | 62.83% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8814 | 88.14% |
| Acute Oral Toxicity (c) | I | 0.7707 | 77.07% |
| Estrogen receptor binding | + | 0.8165 | 81.65% |
| Androgen receptor binding | + | 0.7767 | 77.67% |
| Thyroid receptor binding | + | 0.6804 | 68.04% |
| Glucocorticoid receptor binding | + | 0.8590 | 85.90% |
| Aromatase binding | + | 0.6007 | 60.07% |
| PPAR gamma | - | 0.5256 | 52.56% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 | 98.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.38% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.74% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.19% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.93% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.62% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.86% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.67% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.12% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.68% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.98% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.11% | 96.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.83% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.68% | 93.18% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 81.36% | 98.35% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.92% | 95.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.39% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.04% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15429531 |
| LOTUS | LTS0025510 |
| wikiData | Q105281939 |