(3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | d5ac5ec1-8c98-4a3b-8ea9-bc32d4ed050e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O3/c1-17(2)6-5-7-18(3)21-8-9-22-25-23(11-12-26(21,22)4)27(16-28)13-10-20(29)14-19(27)15-24(25)30/h5,7,15,17-18,20-25,28-30H,6,8-14,16H2,1-4H3/b7-5+/t18-,20+,21-,22+,23+,24+,25+,26-,27-/m1/s1 |
| InChI Key | FNLULDRVESXFIV-RRYJOHNASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/cf45b640-8477-11ee-a273-39b1a36c141b.jpg "2D Structure of (3S,7R,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6237 | 62.37% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6784 | 67.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7366 | 73.66% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5237 | 52.37% |
| BSEP inhibitior | + | 0.8091 | 80.91% |
| P-glycoprotein inhibitior | - | 0.6337 | 63.37% |
| P-glycoprotein substrate | - | 0.5150 | 51.50% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.7448 | 74.48% |
| CYP3A4 inhibition | - | 0.8161 | 81.61% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.9322 | 93.22% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | + | 0.5142 | 51.42% |
| CYP inhibitory promiscuity | - | 0.6564 | 65.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | - | 0.5688 | 56.88% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.6727 | 67.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7568 | 75.68% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5374 | 53.74% |
| skin sensitisation | - | 0.7381 | 73.81% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7546 | 75.46% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | + | 0.8195 | 81.95% |
| Androgen receptor binding | + | 0.7177 | 71.77% |
| Thyroid receptor binding | + | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | + | 0.5892 | 58.92% |
| PPAR gamma | - | 0.4870 | 48.70% |
| Honey bee toxicity | - | 0.7622 | 76.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9794 | 97.94% |
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 | 97.76% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.31% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.31% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.56% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.66% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.57% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.97% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.25% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44576099 |
| LOTUS | LTS0042397 |
| wikiData | Q104998356 |