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Tropeoside A2

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 11c6b483-e25a-4341-ac75-24c8882ad33e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3S,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]1(CC[C@@H](C)CO[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)O
InChI InChI=1S/C39H64O14/c1-17(16-49-35-33(46)31(44)29(42)19(3)50-35)8-11-39(48)18(2)28-25(53-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)52-36-34(47)32(45)30(43)26(15-40)51-36/h6,17-19,21-36,40-48H,7-16H2,1-5H3/t17-,18+,19-,21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+/m1/s1
InChI Key VBXHRHABBLLODX-GHJARXIDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H64O14
Molecular Weight 756.90 g/mol
Exact Mass 756.42960671 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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CHEMBL500253

2D Structure

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2D Structure of Tropeoside A2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7571 75.71%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7376 73.76%
OATP2B1 inhibitior - 0.8685 86.85%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.8994 89.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5473 54.73%
P-glycoprotein inhibitior + 0.7235 72.35%
P-glycoprotein substrate + 0.6473 64.73%
CYP3A4 substrate + 0.7486 74.86%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition - 0.9234 92.34%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9102 91.02%
CYP2C8 inhibition + 0.7011 70.11%
CYP inhibitory promiscuity - 0.9302 93.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5116 51.16%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9188 91.88%
Skin irritation + 0.4929 49.29%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8049 80.49%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7517 75.17%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8331 83.31%
Acute Oral Toxicity (c) I 0.5904 59.04%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.6925 69.25%
Thyroid receptor binding - 0.6171 61.71%
Glucocorticoid receptor binding - 0.4752 47.52%
Aromatase binding + 0.6791 67.91%
PPAR gamma + 0.6855 68.55%
Honey bee toxicity - 0.6122 61.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9176 91.76%

Targets

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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 98.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.76% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.22% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.46% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.31% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.06% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.92% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.78% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.20% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.14% 92.86%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.11% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.10% 98.95%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.59% 98.46%
CHEMBL242 Q92731 Estrogen receptor beta 85.26% 98.35%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.11% 89.05%
CHEMBL3401 O75469 Pregnane X receptor 83.38% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.33% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.75% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.55% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.95% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.93% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.51% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.17% 97.14%

Plants that contains it

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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.
Allium atroviolaceum

Cross-Links

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PubChem 44566259
LOTUS LTS0015199
wikiData Q105283538