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Triptersinin 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 6f3dde6c-39d5-4cda-b099-f8b33bc86051
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name [(1S,2S,5S,6S,7S,8R,9S,12R)-8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
SMILES (Canonical) CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)O)(C)O)OC(=O)C=CC5=CC=CC=C5
SMILES (Isomeric) CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)O)(C)O)OC(=O)/C=C/C5=CC=CC=C5
InChI InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3/b14-13+/t24-,26+,27+,28+,29+,32-,33-,34-/m0/s1
InChI Key NNKJYMDNJZVRFF-WBACSVBBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H39NO11
Molecular Weight 637.70 g/mol
Exact Mass 637.25231106 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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CHEMBL2335692

2D Structure

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2D Structure of Triptersinin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8928 89.28%
Caco-2 - 0.8009 80.09%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.6751 67.51%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7364 73.64%
BSEP inhibitior + 0.9922 99.22%
P-glycoprotein inhibitior + 0.8616 86.16%
P-glycoprotein substrate + 0.5390 53.90%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8796 87.96%
CYP3A4 inhibition - 0.5249 52.49%
CYP2C9 inhibition - 0.8260 82.60%
CYP2C19 inhibition - 0.8381 83.81%
CYP2D6 inhibition - 0.9489 94.89%
CYP1A2 inhibition - 0.8034 80.34%
CYP2C8 inhibition + 0.9127 91.27%
CYP inhibitory promiscuity - 0.7527 75.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.7377 73.77%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8079 80.79%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5620 56.20%
skin sensitisation - 0.8831 88.31%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7679 76.79%
Acute Oral Toxicity (c) III 0.5189 51.89%
Estrogen receptor binding + 0.7770 77.70%
Androgen receptor binding + 0.7124 71.24%
Thyroid receptor binding + 0.6636 66.36%
Glucocorticoid receptor binding + 0.6639 66.39%
Aromatase binding + 0.5709 57.09%
PPAR gamma + 0.6930 69.30%
Honey bee toxicity - 0.7631 76.31%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9809 98.09%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.85% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.47% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 96.94% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.14% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.33% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.31% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.01% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.09% 89.34%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 90.68% 89.44%
CHEMBL5028 O14672 ADAM10 90.11% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.56% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.17% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.05% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.13% 91.65%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.37% 91.07%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 85.31% 81.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.42% 94.62%
CHEMBL2996 Q05655 Protein kinase C delta 83.16% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.78% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.32% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.88% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.92% 94.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.59% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.53% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.10% 100.00%

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.
Tripterygium wilfordii

Cross-Links

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PubChem 71524356
NPASS NPC144779