(2S,3R,4R,5R,6S)-2-[[(3S,5S,8R,9S,10S,13S,14S,15S,16R,17R)-17-[(2R,4S,5R)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | a4456419-a4cb-4320-8a36-c9a4f05b4389 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[[(3S,5S,8R,9S,10S,13S,14S,15S,16R,17R)-17-[(2R,4S,5R)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H62O8/c1-8-22(17(2)3)25(37)15-18(4)26-32(43-33-31(41)30(40)28(38)19(5)42-33)29(39)27-23-10-9-20-16-21(36)11-13-34(20,6)24(23)12-14-35(26,27)7/h17-33,36-41H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33+,34+,35-/m1/s1 |
| InChI Key | CWWDCNMPNQVQDY-WATNYKGASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H62O8 |
| Molecular Weight | 610.90 g/mol |
| Exact Mass | 610.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[[(3S,5S,8R,9S,10S,13S,14S,15S,16R,17R)-17-[(2R,4S,5R)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/38ba98a0-85aa-11ee-ae42-39fa17e24e31.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[[(3S,5S,8R,9S,10S,13S,14S,15S,16R,17R)-17-[(2R,4S,5R)-5-ethyl-4-hydroxy-6-methylheptan-2-yl]-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8454 | 84.54% |
| Caco-2 | - | 0.8200 | 82.00% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5214 | 52.14% |
| OATP2B1 inhibitior | - | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | + | 0.8842 | 88.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8766 | 87.66% |
| P-glycoprotein inhibitior | - | 0.4609 | 46.09% |
| P-glycoprotein substrate | + | 0.5561 | 55.61% |
| CYP3A4 substrate | + | 0.7211 | 72.11% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.7226 | 72.26% |
| CYP2C9 inhibition | - | 0.8466 | 84.66% |
| CYP2C19 inhibition | - | 0.7856 | 78.56% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.8644 | 86.44% |
| CYP2C8 inhibition | + | 0.5197 | 51.97% |
| CYP inhibitory promiscuity | - | 0.9213 | 92.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7339 | 73.39% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9082 | 90.82% |
| Skin irritation | - | 0.5824 | 58.24% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3917 | 39.17% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6195 | 61.95% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8917 | 89.17% |
| Acute Oral Toxicity (c) | I | 0.3652 | 36.52% |
| Estrogen receptor binding | + | 0.6172 | 61.72% |
| Androgen receptor binding | + | 0.6560 | 65.60% |
| Thyroid receptor binding | - | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.5917 | 59.17% |
| Aromatase binding | + | 0.6667 | 66.67% |
| PPAR gamma | + | 0.5929 | 59.29% |
| Honey bee toxicity | - | 0.6305 | 63.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 | 98.19% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.65% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.23% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.99% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.57% | 98.05% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.48% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.97% | 98.10% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 91.27% | 92.78% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.08% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.99% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.44% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.19% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.70% | 89.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.46% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.16% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.84% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.77% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.12% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.22% | 96.43% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.87% | 97.56% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 82.21% | 93.85% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 82.10% | 95.52% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 81.82% | 97.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.71% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.40% | 90.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.05% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.83% | 89.50% |
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 | 163035786 |
| LOTUS | LTS0231046 |
| wikiData | Q104971625 |