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Trichurusin J

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 d19936f0-5553-4557-9daf-6258c590609a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
SMILES (Canonical) CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCOC(=O)C)CO)C
SMILES (Isomeric) C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCOC(=O)C)CO)/C
InChI InChI=1S/C27H40O7/c1-7-18(2)14-20(4)15-21(5)27-24(9-11-26(31)34-27)33-25(30)10-8-19(3)16-23(17-28)12-13-32-22(6)29/h7-11,16,20-21,23-24,27-28H,12-15,17H2,1-6H3/b10-8+,18-7+,19-16+/t20-,21-,23-,24+,27+/m0/s1
InChI Key LCDKUZKKOVUODK-RTXPVSPMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H40O7
Molecular Weight 476.60 g/mol
Exact Mass 476.27740361 g/mol
Topological Polar Surface Area (TPSA) 99.10 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-acetyloxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
((2R,3R)-2-((E,2S,4R)-4,6-dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl) (2E,4E,6S)-8-acetyloxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
(2R,3R)-2-((2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-(acetyloxy)-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
(2R,3R)-2-[(2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-(acetyloxy)-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
RefChem:191341
867183-15-1
CHEBI:216663

2D Structure

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2D Structure of Trichurusin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7967 79.67%
Caco-2 - 0.6580 65.80%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8922 89.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8383 83.83%
P-glycoprotein inhibitior + 0.8552 85.52%
P-glycoprotein substrate + 0.5460 54.60%
CYP3A4 substrate + 0.6615 66.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9111 91.11%
CYP3A4 inhibition - 0.6813 68.13%
CYP2C9 inhibition - 0.8596 85.96%
CYP2C19 inhibition - 0.7486 74.86%
CYP2D6 inhibition - 0.8778 87.78%
CYP1A2 inhibition - 0.7703 77.03%
CYP2C8 inhibition - 0.6263 62.63%
CYP inhibitory promiscuity - 0.9036 90.36%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9428 94.28%
Carcinogenicity (trinary) Non-required 0.6924 69.24%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.6848 68.48%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8246 82.46%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8690 86.90%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.5921 59.21%
Acute Oral Toxicity (c) III 0.6375 63.75%
Estrogen receptor binding + 0.6738 67.38%
Androgen receptor binding - 0.5531 55.31%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7275 72.75%
Aromatase binding + 0.5644 56.44%
PPAR gamma - 0.5209 52.09%
Honey bee toxicity - 0.8158 81.58%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8770 87.70%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 93.48% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.03% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 90.04% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.41% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.49% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.02% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.73% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.74% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.31% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.59% 89.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.01% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.28% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 81.88% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11179028
LOTUS LTS0112887
wikiData Q77499681