(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 6296ec1a-e4e3-48e3-ada6-e20128be4b6d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44O/c1-17(2)6-5-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h5,7,17-25,27H,6,8-16H2,1-4H3/b7-5+/t18-,19+,20+,21+,22-,23-,24-,25+,26-/m1/s1 |
| InChI Key | KBCDSNLTAKWEDU-FPZOOWIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H44O |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/fa056c20-873b-11ee-8824-8754a77127e6.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5656 | 56.56% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4572 | 45.72% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8032 | 80.32% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6955 | 69.55% |
| P-glycoprotein inhibitior | - | 0.6768 | 67.68% |
| P-glycoprotein substrate | - | 0.6320 | 63.20% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8886 | 88.86% |
| CYP2C9 inhibition | - | 0.8344 | 83.44% |
| CYP2C19 inhibition | - | 0.7614 | 76.14% |
| CYP2D6 inhibition | - | 0.9670 | 96.70% |
| CYP1A2 inhibition | - | 0.7896 | 78.96% |
| CYP2C8 inhibition | - | 0.7255 | 72.55% |
| CYP inhibitory promiscuity | - | 0.7282 | 72.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6671 | 66.71% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9635 | 96.35% |
| Skin irritation | + | 0.6482 | 64.82% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.6744 | 67.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4368 | 43.68% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6048 | 60.48% |
| skin sensitisation | + | 0.6606 | 66.06% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8947 | 89.47% |
| Acute Oral Toxicity (c) | III | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.8083 | 80.83% |
| Androgen receptor binding | + | 0.7495 | 74.95% |
| Thyroid receptor binding | + | 0.6674 | 66.74% |
| Glucocorticoid receptor binding | + | 0.7004 | 70.04% |
| Aromatase binding | - | 0.5054 | 50.54% |
| PPAR gamma | + | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.6213 | 62.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.18% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.29% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.11% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.46% | 96.38% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.49% | 85.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.40% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.35% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.46% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.75% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.27% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.25% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.01% | 89.05% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.46% | 92.86% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.71% | 95.88% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.69% | 99.35% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.68% | 97.29% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.33% | 97.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.85% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.61% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.56% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.78% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.11% | 100.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.87% | 96.06% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.12% | 95.71% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.59% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.00% | 95.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.82% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.52% | 99.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.26% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101287826 |
| LOTUS | LTS0203936 |
| wikiData | Q105138097 |