(7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 24143c69-56e6-4e2d-96c5-3149241b2f63 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O10/c1-17(24(15-34(6,42)31(2,3)41)43-30-29(40)28(39)27(38)25(16-35)44-30)20-7-8-21-26-22(10-12-33(20,21)5)32(4)11-9-19(36)13-18(32)14-23(26)37/h9,11,13,17,20-30,35,37-42H,7-8,10,12,14-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,25+,26-,27+,28-,29+,30+,32-,33+,34+/m0/s1 |
| InChI Key | ZVMFBTFEHMBRPO-MSUZJDKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O10 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ed695400-866b-11ee-8291-8bef847777eb.jpg "2D Structure of (7R,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5,6-dihydroxy-5,6-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-7-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9026 | 90.26% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.7877 | 78.77% |
| OATP1B3 inhibitior | - | 0.2724 | 27.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6568 | 65.68% |
| BSEP inhibitior | + | 0.6843 | 68.43% |
| P-glycoprotein inhibitior | + | 0.6614 | 66.14% |
| P-glycoprotein substrate | - | 0.5330 | 53.30% |
| CYP3A4 substrate | + | 0.7511 | 75.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8912 | 89.12% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.8084 | 80.84% |
| CYP2C19 inhibition | - | 0.9022 | 90.22% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | + | 0.6613 | 66.13% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6947 | 69.47% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9365 | 93.65% |
| Skin irritation | + | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.5797 | 57.97% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8221 | 82.21% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6707 | 67.07% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8452 | 84.52% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.7142 | 71.42% |
| Androgen receptor binding | + | 0.7802 | 78.02% |
| Thyroid receptor binding | - | 0.5161 | 51.61% |
| Glucocorticoid receptor binding | + | 0.6861 | 68.61% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | + | 0.6494 | 64.94% |
| Honey bee toxicity | - | 0.7265 | 72.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.03% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.42% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.33% | 96.61% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 94.08% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.08% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.20% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.91% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.99% | 92.68% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.07% | 99.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.16% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.08% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.33% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.31% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.98% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.24% | 95.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.91% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.88% | 95.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.64% | 96.77% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.60% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101670400 |
| LOTUS | LTS0134011 |
| wikiData | Q105384429 |