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Diatretyne 3

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 98754c13-bb4c-4627-8243-2d5953203883
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (E)-10-hydroxydec-2-en-4,6,8-triynoic acid
SMILES (Canonical) C(C#CC#CC#CC=CC(=O)O)O
SMILES (Isomeric) C(C#CC#CC#C/C=C/C(=O)O)O
InChI InChI=1S/C10H6O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,9H2,(H,12,13)/b8-6+
InChI Key SQGFWQFCUSBJRC-SOFGYWHQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H6O3
Molecular Weight 174.15 g/mol
Exact Mass 174.031694049 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 0.50
Atomic LogP (AlogP) -0.37
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(E)-10-hydroxydec-2-en-4,6,8-triynoic acid
RefChem:132732
(2E)-10-Hydroxydec-2-en-4,6,8-triynoate
CHEBI:205244

2D Structure

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2D Structure of Diatretyne 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9731 97.31%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7063 70.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9143 91.43%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9167 91.67%
P-glycoprotein inhibitior - 0.9760 97.60%
P-glycoprotein substrate - 0.9672 96.72%
CYP3A4 substrate - 0.6506 65.06%
CYP2C9 substrate - 0.7968 79.68%
CYP2D6 substrate - 0.8783 87.83%
CYP3A4 inhibition - 0.9290 92.90%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.9378 93.78%
CYP2D6 inhibition - 0.9650 96.50%
CYP1A2 inhibition - 0.8786 87.86%
CYP2C8 inhibition - 0.9042 90.42%
CYP inhibitory promiscuity - 0.9254 92.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.5134 51.34%
Carcinogenicity (trinary) Non-required 0.7151 71.51%
Eye corrosion + 0.9390 93.90%
Eye irritation - 0.6227 62.27%
Skin irritation + 0.8330 83.30%
Skin corrosion + 0.9803 98.03%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8138 81.38%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7072 70.72%
skin sensitisation - 0.6333 63.33%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity + 0.5834 58.34%
Acute Oral Toxicity (c) II 0.4754 47.54%
Estrogen receptor binding - 0.8788 87.88%
Androgen receptor binding - 0.7798 77.98%
Thyroid receptor binding - 0.6400 64.00%
Glucocorticoid receptor binding - 0.7481 74.81%
Aromatase binding - 0.6954 69.54%
PPAR gamma - 0.6618 66.18%
Honey bee toxicity - 0.8720 87.20%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity - 0.3945 39.45%

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
CHEMBL4040 P28482 MAP kinase ERK2 85.97% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.07% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.38% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 101411203
LOTUS LTS0068291
wikiData Q77423051