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Tropeoside B1

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 4ed75872-befb-4b2c-bdff-0164817b1ea3
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,6R,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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(CO6)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](CO6)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/C38H62O13/c1-17(15-47-34-33(45)31(43)29(41)19(3)49-34)8-11-38(46)18(2)28-26(51-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-32(44)30(42)25(40)16-48-35/h6,17-19,21-35,39-46H,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-/m1/s1
InChI Key DUJRFLRNALOUEO-ANYWBHFSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H62O13
Molecular Weight 726.90 g/mol
Exact Mass 726.41904203 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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CHEMBL448538

2D Structure

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2D Structure of Tropeoside B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8076 80.76%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7518 75.18%
OATP2B1 inhibitior - 0.8668 86.68%
OATP1B1 inhibitior + 0.8730 87.30%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.5729 57.29%
P-glycoprotein inhibitior + 0.7203 72.03%
P-glycoprotein substrate + 0.7348 73.48%
CYP3A4 substrate + 0.7556 75.56%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8273 82.73%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.9102 91.02%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.9141 91.41%
CYP2C8 inhibition + 0.7158 71.58%
CYP inhibitory promiscuity - 0.9233 92.33%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5123 51.23%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9227 92.27%
Skin irritation + 0.5063 50.63%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8025 80.25%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6746 67.46%
skin sensitisation - 0.9136 91.36%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9055 90.55%
Acute Oral Toxicity (c) I 0.5976 59.76%
Estrogen receptor binding + 0.7750 77.50%
Androgen receptor binding + 0.6917 69.17%
Thyroid receptor binding - 0.6327 63.27%
Glucocorticoid receptor binding - 0.4665 46.65%
Aromatase binding + 0.6839 68.39%
PPAR gamma + 0.6794 67.94%
Honey bee toxicity - 0.6205 62.05%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9531 95.31%

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 98.57% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.75% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.81% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.13% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.70% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.63% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.20% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.70% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.32% 85.31%
CHEMBL2581 P07339 Cathepsin D 89.74% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 89.28% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.28% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.76% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.92% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.48% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 83.40% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.77% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.73% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.67% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.39% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.11% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.80% 94.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.71% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.13% 96.61%
CHEMBL242 Q92731 Estrogen receptor beta 81.01% 98.35%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.84% 98.46%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.83% 92.78%
CHEMBL1871 P10275 Androgen Receptor 80.66% 96.43%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.50% 89.05%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.40% 95.00%

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 44566260
LOTUS LTS0165752
wikiData Q104989264