(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-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-pentol
| Internal ID | edaae5e1-d0a3-473b-bdc8-604356fd3748 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-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-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H62O12/c1-17(2)34(43,16-46-31-27(41)26(40)28(47-31)23(15-36)45-6)12-7-18(3)20-14-22(38)29-33(20,5)11-9-24-32(4)10-8-19(37)13-21(32)25(39)30(42)35(24,29)44/h17-31,36-44H,7-16H2,1-6H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32+,33-,34?,35+/m1/s1 |
| InChI Key | XRSFADLIOJRIOB-UGMDJPENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O12 |
| Molecular Weight | 674.90 g/mol |
| Exact Mass | 674.42412741 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-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-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/77efd5f0-86b4-11ee-9d2d-858131d0223c.jpg "2D Structure of (3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-5-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[(1R)-2-hydroxy-1-methoxyethyl]oxolan-2-yl]oxymethyl]-5-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-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7587 | 75.87% |
| Caco-2 | - | 0.8577 | 85.77% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6431 | 64.31% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7131 | 71.31% |
| P-glycoprotein inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein substrate | + | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.8523 | 85.23% |
| CYP2C9 inhibition | - | 0.7872 | 78.72% |
| CYP2C19 inhibition | - | 0.8065 | 80.65% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | - | 0.8832 | 88.32% |
| CYP2C8 inhibition | + | 0.6121 | 61.21% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9166 | 91.66% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.9517 | 95.17% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7273 | 72.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5906 | 59.06% |
| skin sensitisation | - | 0.9108 | 91.08% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6307 | 63.07% |
| Acute Oral Toxicity (c) | I | 0.4836 | 48.36% |
| Estrogen receptor binding | + | 0.6291 | 62.91% |
| Androgen receptor binding | + | 0.7154 | 71.54% |
| Thyroid receptor binding | - | 0.5715 | 57.15% |
| Glucocorticoid receptor binding | - | 0.4741 | 47.41% |
| Aromatase binding | + | 0.6156 | 61.56% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.6894 | 68.94% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8183 | 81.83% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.60% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.57% | 98.10% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.35% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.00% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.22% | 97.79% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.07% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.71% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.58% | 97.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.10% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.91% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.78% | 99.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.66% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.28% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.66% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.32% | 100.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.22% | 92.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.96% | 85.31% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.63% | 95.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.52% | 96.61% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.46% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.80% | 93.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.67% | 96.43% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.22% | 99.35% |
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 | 102058640 |
| LOTUS | LTS0115283 |
| wikiData | Q105340711 |