Triptersinin J

Details

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Internal ID 60c6e6fb-0507-45e2-8d99-eaf45d6e046e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
IUPAC Name [(1S,2S,5S,6S,7S,8R,9R,12R)-5-acetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2,8-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate
SMILES (Canonical) CC(=O)OCC12C(CCC(C13C(C(C(C2OC(=O)C4=COC=C4)O)C(O3)(C)C)OC(=O)C5=COC=C5)(C)O)OC(=O)C
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)O)C(O3)(C)C)OC(=O)C5=COC=C5)(C)O)OC(=O)C
InChI InChI=1S/C29H34O13/c1-15(30)38-14-28-19(39-16(2)31)6-9-27(5,35)29(28)22(40-24(33)17-7-10-36-12-17)20(26(3,4)42-29)21(32)23(28)41-25(34)18-8-11-37-13-18/h7-8,10-13,19-23,32,35H,6,9,14H2,1-5H3/t19-,20+,21+,22+,23+,27-,28-,29-/m0/s1
InChI Key CSQQRQHTRPQIJM-LNTHSHFBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H34O13
Molecular Weight 590.60 g/mol
Exact Mass 590.19994113 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.19
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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CHEMBL2335699

2D Structure

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2D Structure of Triptersinin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9631 96.31%
Caco-2 - 0.7651 76.51%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8158 81.58%
OATP2B1 inhibitior - 0.8585 85.85%
OATP1B1 inhibitior + 0.7865 78.65%
OATP1B3 inhibitior + 0.8519 85.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7114 71.14%
BSEP inhibitior + 0.6200 62.00%
P-glycoprotein inhibitior + 0.7807 78.07%
P-glycoprotein substrate - 0.6279 62.79%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.5525 55.25%
CYP2C9 inhibition - 0.6603 66.03%
CYP2C19 inhibition - 0.8058 80.58%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.8446 84.46%
CYP2C8 inhibition + 0.7932 79.32%
CYP inhibitory promiscuity - 0.9098 90.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5465 54.65%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.6901 69.01%
Skin corrosion - 0.9474 94.74%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8207 82.07%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9228 92.28%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.5954 59.54%
Acute Oral Toxicity (c) I 0.4323 43.23%
Estrogen receptor binding + 0.7609 76.09%
Androgen receptor binding + 0.6898 68.98%
Thyroid receptor binding + 0.5904 59.04%
Glucocorticoid receptor binding + 0.6885 68.85%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.6701 67.01%
Honey bee toxicity - 0.8613 86.13%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5605 56.05%
Fish aquatic toxicity + 0.9957 99.57%

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 98.71% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 95.27% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.50% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.96% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 90.95% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.33% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.36% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.28% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.49% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 86.56% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.73% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 83.35% 91.19%
CHEMBL5028 O14672 ADAM10 83.08% 97.50%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 81.39% 91.65%

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 71524363
NPASS NPC271460