(25S)-5alpha-Cholestane-3beta,6alpha,7alpha,8,15alpha,16beta,26-heptaol
| Internal ID | 8448e419-4e6e-4b16-8d63-203fd7a80b87 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15,16-hexol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1 |
| InChI Key | VHACFTUFOBCYNP-CDNXHFHWSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C27H48O7 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9288 | 92.88% |
| Caco-2 | - | 0.7771 | 77.71% |
| Blood Brain Barrier | + | 0.5885 | 58.85% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 0.5785 | 57.85% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7650 | 76.50% |
| BSEP inhibitior | - | 0.7909 | 79.09% |
| P-glycoprotein inhibitior | - | 0.6362 | 63.62% |
| P-glycoprotein substrate | + | 0.5542 | 55.42% |
| CYP3A4 substrate | + | 0.6827 | 68.27% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.7575 | 75.75% |
| CYP3A4 inhibition | - | 0.8841 | 88.41% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.9626 | 96.26% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | - | 0.6585 | 65.85% |
| CYP inhibitory promiscuity | - | 0.9575 | 95.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7440 | 74.40% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | - | 0.5374 | 53.74% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3947 | 39.47% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6819 | 68.19% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7642 | 76.42% |
| Acute Oral Toxicity (c) | III | 0.6366 | 63.66% |
| Estrogen receptor binding | + | 0.6511 | 65.11% |
| Androgen receptor binding | + | 0.6509 | 65.09% |
| Thyroid receptor binding | + | 0.5989 | 59.89% |
| Glucocorticoid receptor binding | + | 0.6290 | 62.90% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | + | 0.5623 | 56.23% |
| Honey bee toxicity | - | 0.8965 | 89.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.8732 | 87.32% |
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 | 95.94% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.17% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.63% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.65% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.47% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.29% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.88% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.15% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.34% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.49% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.32% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.54% | 92.86% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.19% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.80% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.51% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13845994 |
| LOTUS | LTS0275497 |
| wikiData | Q105286271 |