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7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid

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 b936ca10-f084-4579-a73e-d6f705b47ac4
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Thromboxanes
IUPAC Name 7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4?,13-12+/t15-,16-,17-,18+,20?/m0/s1
InChI Key XNRNNGPBEPRNAR-ICOPJATISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O6
Molecular Weight 370.50 g/mol
Exact Mass 370.23553880 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8510 85.10%
Caco-2 - 0.6991 69.91%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6647 66.47%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.7540 75.40%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7146 71.46%
P-glycoprotein inhibitior - 0.7480 74.80%
P-glycoprotein substrate - 0.6489 64.89%
CYP3A4 substrate + 0.6114 61.14%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition + 0.6024 60.24%
CYP2C9 inhibition - 0.9355 93.55%
CYP2C19 inhibition - 0.7115 71.15%
CYP2D6 inhibition - 0.9297 92.97%
CYP1A2 inhibition - 0.8977 89.77%
CYP2C8 inhibition - 0.8002 80.02%
CYP inhibitory promiscuity - 0.9176 91.76%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7478 74.78%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9725 97.25%
Skin irritation + 0.5093 50.93%
Skin corrosion - 0.8886 88.86%
Ames mutagenesis - 0.8378 83.78%
Human Ether-a-go-go-Related Gene inhibition - 0.3929 39.29%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.8529 85.29%
skin sensitisation - 0.7861 78.61%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.5410 54.10%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8923 89.23%
Acute Oral Toxicity (c) III 0.6397 63.97%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding - 0.6443 64.43%
Thyroid receptor binding - 0.6406 64.06%
Glucocorticoid receptor binding + 0.6101 61.01%
Aromatase binding - 0.7248 72.48%
PPAR gamma + 0.7631 76.31%
Honey bee toxicity - 0.9154 91.54%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9407 94.07%

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 97.58% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.57% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.56% 93.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.46% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.78% 91.19%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.69% 92.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.18% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.39% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.02% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 85.48% 97.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.23% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.77% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.68% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 83.84% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.74% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 83.36% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 83.03% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 82.94% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.75% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 82.66% 94.73%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.70% 92.32%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.31% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 81.29% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.89% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.86% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.66% 82.50%

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 134688248
LOTUS LTS0132958
wikiData Q105331927