[(2S,3R,4S,5R,6R)-5-[(3R)-3-acetyloxybutanoyl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | a276b9f3-35d5-4909-9c12-cd889c3d8953 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5R,6R)-5-[(3R)-3-acetyloxybutanoyl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C65H104O30/c1-25(84-29(5)69)18-38(72)90-50-28(4)87-58(52(47(50)81)93-55-46(80)43(77)49(27(3)86-55)91-57-48(82)51(34(23-67)89-57)92-54-44(78)41(75)39(73)26(2)85-54)95-59(83)65-17-16-60(6,7)19-31(65)30-12-13-36-61(8)20-32(70)53(94-56-45(79)42(76)40(74)33(22-66)88-56)62(9,24-68)35(61)14-15-63(36,10)64(30,11)21-37(65)71/h12,25-28,31-37,39-58,66-68,70-71,73-82H,13-24H2,1-11H3/t25-,26-,27-,28-,31+,32+,33-,34-,35-,36-,37-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48-,49-,50+,51+,52-,53+,54+,55-,56+,57+,58+,61+,62+,63-,64-,65-/m1/s1 |
| InChI Key | DHLMDJYCSWAJFF-OMNQKLEYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C65H104O30 |
| Molecular Weight | 1365.50 g/mol |
| Exact Mass | 1364.66124190 g/mol |
| Topological Polar Surface Area (TPSA) | 465.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -2.68 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-5-[(3R)-3-acetyloxybutanoyl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/18e81940-8673-11ee-81d9-2755c30c36ac.jpg "2D Structure of [(2S,3R,4S,5R,6R)-5-[(3R)-3-acetyloxybutanoyl]oxy-3-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8427 | 84.27% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8733 | 87.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7500 | 75.00% |
| OATP1B3 inhibitior | + | 0.8381 | 83.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9682 | 96.82% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.6939 | 69.39% |
| CYP3A4 substrate | + | 0.7420 | 74.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.8187 | 81.87% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.9259 | 92.59% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.9133 | 91.33% |
| CYP2C8 inhibition | + | 0.7654 | 76.54% |
| CYP inhibitory promiscuity | - | 0.9476 | 94.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4689 | 46.89% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.7024 | 70.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7523 | 75.23% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7977 | 79.77% |
| skin sensitisation | - | 0.9098 | 90.98% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.6944 | 69.44% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | + | 0.6977 | 69.77% |
| Glucocorticoid receptor binding | + | 0.8276 | 82.76% |
| Aromatase binding | + | 0.6530 | 65.30% |
| PPAR gamma | + | 0.8377 | 83.77% |
| Honey bee toxicity | - | 0.6445 | 64.45% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | + | 0.9692 | 96.92% |
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 | 99.28% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.92% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.31% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.50% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.46% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.18% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.94% | 96.61% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.63% | 87.67% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 87.46% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.08% | 94.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.07% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.64% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.86% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.39% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.38% | 91.07% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.34% | 92.78% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.52% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 82.49% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.81% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.72% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.37% | 95.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.89% | 88.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.43% | 95.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.35% | 86.92% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.26% | 95.71% |
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 | 162881069 |
| LOTUS | LTS0005920 |
| wikiData | Q104980329 |