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Tragopogonsaponin C

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 76e01c0c-c8ab-4388-a0ed-ca4566c11972
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H72O17/c1-46(2)19-20-51(45(62)68-44-41(36(56)29(53)24-64-44)66-35(55)14-10-25-9-12-28(52)30(21-25)63-8)27(22-46)26-11-13-32-48(5)17-16-34(65-43-39(59)37(57)38(58)40(67-43)42(60)61)47(3,4)31(48)15-18-49(32,6)50(26,7)23-33(51)54/h9-12,14,21,27,29,31-34,36-41,43-44,52-54,56-59H,13,15-20,22-24H2,1-8H3,(H,60,61)/b14-10+/t27-,29+,31?,32?,33+,34-,36-,37-,38-,39+,40-,41+,43+,44-,48-,49+,50+,51+/m0/s1
InChI Key CQLXSSXKONOTMU-MTTIROAVSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C51H72O17
Molecular Weight 957.10 g/mol
Exact Mass 956.47695082 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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CHEBI:192462
(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

2D Structure

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2D Structure of Tragopogonsaponin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9283 92.83%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7601 76.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7604 76.04%
OATP1B3 inhibitior + 0.8608 86.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9226 92.26%
P-glycoprotein inhibitior + 0.7512 75.12%
P-glycoprotein substrate + 0.5821 58.21%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.7405 74.05%
CYP2C9 inhibition - 0.7793 77.93%
CYP2C19 inhibition - 0.7850 78.50%
CYP2D6 inhibition - 0.8899 88.99%
CYP1A2 inhibition - 0.5680 56.80%
CYP2C8 inhibition + 0.8601 86.01%
CYP inhibitory promiscuity - 0.9555 95.55%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6206 62.06%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6963 69.63%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7038 70.38%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8600 86.00%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.9763 97.63%
Acute Oral Toxicity (c) III 0.3735 37.35%
Estrogen receptor binding + 0.7824 78.24%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding + 0.5964 59.64%
Glucocorticoid receptor binding + 0.7857 78.57%
Aromatase binding + 0.6206 62.06%
PPAR gamma + 0.8112 81.12%
Honey bee toxicity - 0.6712 67.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.9916 99.16%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.55% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.85% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.55% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.45% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 91.89% 91.49%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.49% 85.31%
CHEMBL3194 P02766 Transthyretin 88.42% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.43% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.25% 89.62%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.62% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.29% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.63% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.47% 92.62%
CHEMBL5028 O14672 ADAM10 85.18% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.40% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.39% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.22% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.19% 92.94%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.85% 94.08%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.86% 85.30%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.20% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.10% 96.21%

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.
Tragopogon porrifolius

Cross-Links

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PubChem 131752254
LOTUS LTS0033014
wikiData Q104968119