(3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ffa84cef-aff3-4c6b-8a0b-857cc0feb140 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h7,9,18-20,22-24,26,29H,8,10-17H2,1-6H3/b9-7+/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 |
| InChI Key | WHZWKTIGZKBCTQ-KWJFEPASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d1794c90-82e6-11ee-b1a6-ab078a8b4ae1.jpg "2D Structure of (3S,4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6964 | 69.64% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7665 | 76.65% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8482 | 84.82% |
| P-glycoprotein inhibitior | - | 0.4460 | 44.60% |
| P-glycoprotein substrate | - | 0.6548 | 65.48% |
| CYP3A4 substrate | + | 0.6342 | 63.42% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.7296 | 72.96% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4154 | 41.54% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9214 | 92.14% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | + | 0.7519 | 75.19% |
| Thyroid receptor binding | + | 0.7164 | 71.64% |
| Glucocorticoid receptor binding | + | 0.8183 | 81.83% |
| Aromatase binding | - | 0.5463 | 54.63% |
| PPAR gamma | + | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.7867 | 78.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 96.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.62% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.77% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.99% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.66% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.49% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.57% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.82% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.43% | 92.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.09% | 92.86% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.86% | 97.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.39% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.64% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.96% | 98.10% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.55% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.40% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.27% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.16% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.15% | 90.24% |
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 | 163010654 |
| LOTUS | LTS0131624 |
| wikiData | Q105306099 |