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Triptersinin H

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 93a8534b-2e67-4503-9065-f4bf132db37c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C6=COC=C6
SMILES (Isomeric) CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=COC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C6=COC=C6
InChI InChI=1S/C35H37NO14/c1-19(37)45-18-34-24(47-30(40)22-9-13-43-16-22)8-11-33(5,42)35(34)27(46-20(2)38)25(32(3,4)50-35)26(48-29(39)21-7-6-12-36-15-21)28(34)49-31(41)23-10-14-44-17-23/h6-7,9-10,12-17,24-28,42H,8,11,18H2,1-5H3/t24-,25+,26+,27+,28+,33-,34-,35-/m0/s1
InChI Key URQPCKDYFMWKKX-ZKJURUQPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H37NO14
Molecular Weight 695.70 g/mol
Exact Mass 695.22140485 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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((1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo(7.2.1.01,6)dodecan-8-yl) pyridine-3-carboxylate
[(1S,2S,5S,6S,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-5,7-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
RefChem:191970
CHEMBL2335697

2D Structure

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2D Structure of Triptersinin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9429 94.29%
Caco-2 - 0.8099 80.99%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7398 73.98%
OATP2B1 inhibitior - 0.7173 71.73%
OATP1B1 inhibitior + 0.7995 79.95%
OATP1B3 inhibitior + 0.8416 84.16%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6614 66.14%
BSEP inhibitior + 0.9797 97.97%
P-glycoprotein inhibitior + 0.8592 85.92%
P-glycoprotein substrate + 0.5086 50.86%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition + 0.5973 59.73%
CYP2C9 inhibition - 0.7969 79.69%
CYP2C19 inhibition - 0.7862 78.62%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.7322 73.22%
CYP2C8 inhibition + 0.8675 86.75%
CYP inhibitory promiscuity - 0.8323 83.23%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7688 76.88%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8991 89.91%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8950 89.50%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7010 70.10%
Acute Oral Toxicity (c) III 0.5091 50.91%
Estrogen receptor binding + 0.7637 76.37%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.6284 62.84%
Glucocorticoid receptor binding + 0.7070 70.70%
Aromatase binding + 0.5884 58.84%
PPAR gamma + 0.6795 67.95%
Honey bee toxicity - 0.7940 79.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5505 55.05%
Fish aquatic toxicity + 0.9651 96.51%

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 98.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.77% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 96.59% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 95.64% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.43% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 93.22% 97.79%
CHEMBL2581 P07339 Cathepsin D 92.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.69% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.97% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.93% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.74% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.01% 94.45%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.98% 81.11%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 88.81% 91.65%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.47% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.30% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.30% 100.00%
CHEMBL5028 O14672 ADAM10 84.65% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.42% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.22% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.95% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.58% 89.34%

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.
Tripterygium wilfordii

Cross-Links

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PubChem 71524361
NPASS NPC10904