5,7,22-Cholestatrien-3beta-ol
| Internal ID | acf168aa-a15a-4c8d-80aa-c5ead219b893 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C27H42O/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/h6,8-10,18-19,21,23-25,28H,7,11-17H2,1-5H3/b8-6+/t19-,21+,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | RQOCXCFLRBRBCS-LNOGQBHPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 19633-95-5 |
| delta-5,7,22-Cholestatrien-3beta-ol |
| SCHEMBL10969269 |
| (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Cholesta-5,7,22-trien-3-ol, (3beta)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6471 | 64.71% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.5805 | 58.05% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9066 | 90.66% |
| P-glycoprotein inhibitior | + | 0.5743 | 57.43% |
| P-glycoprotein substrate | - | 0.5451 | 54.51% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 0.8255 | 82.55% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9355 | 93.55% |
| CYP2C8 inhibition | - | 0.7014 | 70.14% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7559 | 75.59% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5042 | 50.42% |
| skin sensitisation | + | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8361 | 83.61% |
| Acute Oral Toxicity (c) | I | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.8663 | 86.63% |
| Androgen receptor binding | + | 0.6196 | 61.96% |
| Thyroid receptor binding | + | 0.7332 | 73.32% |
| Glucocorticoid receptor binding | + | 0.7770 | 77.70% |
| Aromatase binding | - | 0.6672 | 66.72% |
| PPAR gamma | - | 0.4905 | 49.05% |
| Honey bee toxicity | - | 0.8594 | 85.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 97.15% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.63% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.57% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.22% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.91% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.82% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.72% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.41% | 99.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.47% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.06% | 95.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.99% | 92.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.17% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.60% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6440961 |
| LOTUS | LTS0075285 |
| wikiData | Q105243454 |