(2S,3R,4S,5R,6S)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-3,4,5-triol;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,5S,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | dae96726-dd2c-4d5c-8839-a7ae0fe94854 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4S,5R,6S)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-3,4,5-triol;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,5S,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C84H134O40.C16H28O13/c1-13-79(8,124-73-67(106)68(44(32-113-73)115-50(89)23-34(2)3)122-75-65(104)58(97)53(92)40(27-85)116-75)20-14-15-35(4)69(107)120-49-26-84(77(108)123-76-66(105)60(99)55(94)42(119-76)31-112-71-63(102)57(96)51(90)36(5)114-71)38(24-78(49,6)7)37-16-17-46-80(9)21-19-48(81(10,33-86)45(80)18-22-82(46,11)83(37,12)25-47(84)88)121-74-64(103)59(98)54(93)41(118-74)29-110-70-62(101)56(95)43(30-111-70)117-72-61(100)52(91)39(87)28-109-72;1-4-7(19)9(21)11(23)16(27-4)29-15-12(24)13(6(18)3-26-15)28-14-10(22)8(20)5(17)2-25-14/h13,15-16,34,36,38-49,51-68,70-76,85-88,90-106H,1,14,17-33H2,2-12H3;4-24H,2-3H2,1H3/b35-15+;/t36-,38?,39+,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,51-,52-,53+,54+,55+,56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68-,70+,71+,72+,73-,74-,75-,76-,79+,80-,81?,82+,83+,84?;4-,5+,6+,7-,8-,9-,10+,11+,12+,13-,14-,15-,16-/m00/s1 |
| InChI Key | HCTAHESAMZEUTR-AAEGTXEYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C100H162O53 |
| Molecular Weight | 2212.30 g/mol |
| Exact Mass | 2212.0014848 g/mol |
| Topological Polar Surface Area (TPSA) | 832.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -10.16 |
| H-Bond Acceptor | 53 |
| H-Bond Donor | 29 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6S)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-3,4,5-triol;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,5S,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-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/c5afad50-8470-11ee-b733-e3946fcd882c.jpg "2D Structure of (2S,3R,4S,5R,6S)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxane-3,4,5-triol;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (3S,5S,6aR,6aS,6bR,8aR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-9-(hydroxymethyl)-3-[(2E,6S)-6-[(2S,3R,4R,5S)-3-hydroxy-5-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-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 | + | 0.7452 | 74.52% |
| Caco-2 | - | 0.8573 | 85.73% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8514 | 85.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7811 | 78.11% |
| OATP1B3 inhibitior | - | 0.3443 | 34.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5026 | 50.26% |
| BSEP inhibitior | + | 0.9737 | 97.37% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8038 | 80.38% |
| CYP3A4 substrate | + | 0.7618 | 76.18% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | - | 0.7385 | 73.85% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.8911 | 89.11% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | + | 0.8516 | 85.16% |
| CYP inhibitory promiscuity | - | 0.9736 | 97.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6233 | 62.33% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7465 | 74.65% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8796 | 87.96% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8225 | 82.25% |
| Acute Oral Toxicity (c) | III | 0.8004 | 80.04% |
| Estrogen receptor binding | - | 0.4798 | 47.98% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | + | 0.7614 | 76.14% |
| Glucocorticoid receptor binding | + | 0.8211 | 82.11% |
| Aromatase binding | + | 0.7586 | 75.86% |
| PPAR gamma | + | 0.8017 | 80.17% |
| Honey bee toxicity | - | 0.5929 | 59.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 99.62% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.67% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.62% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.42% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.98% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.87% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.24% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.14% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.14% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.14% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.39% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.00% | 97.21% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.84% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 87.25% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.13% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.50% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.32% | 95.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.47% | 89.05% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.46% | 95.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.55% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.95% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.78% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.69% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.15% | 91.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.00% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.03% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.99% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.96% | 97.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.83% | 94.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.67% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.65% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.58% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.21% | 98.75% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 80.12% | 98.57% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.09% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.06% | 93.00% |
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.
To see more specific details click the taxa you are interested in.
| Gymnocladus chinensis |
| PubChem | 6475458 |
| LOTUS | LTS0046332 |
| wikiData | Q105025972 |