PlantaeDB Logo
Login Sign-up

Diatretyne I

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

Top
Internal ID 5c1ee5af-d4da-4486-a322-f461d29eb369
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name (E)-8-amino-8-oxooct-2-en-4,6-diynoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H5NO3/c9-7(10)5-3-1-2-4-6-8(11)12/h4,6H,(H2,9,10)(H,11,12)/b6-4+
InChI Key OCJRAKXVNGISKJ-GQCTYLIASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C8H5NO3
Molecular Weight 163.13 g/mol
Exact Mass 163.026943022 g/mol
Topological Polar Surface Area (TPSA) 80.40 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
Diatretyne I
OR0D888H63
trans-7-Carbamoyl-2-heptene-4,6-diynoic acid
(E)-8-Amino-8-oxo-2-octene-4,6-diynoic acid
2-Octene-4,6-diynoic acid, 8-amino-8-oxo-, (E)-
53318-35-7
RefChem:1083275
(E)-8-amino-8-oxooct-2-en-4,6-diynoic acid
Diatretyne I [MI]
UNII-OR0D888H63
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Diatretyne I

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9530 95.30%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9554 95.54%
OATP1B3 inhibitior + 0.9553 95.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9572 95.72%
P-glycoprotein inhibitior - 0.9827 98.27%
P-glycoprotein substrate - 0.9236 92.36%
CYP3A4 substrate - 0.6563 65.63%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8762 87.62%
CYP3A4 inhibition - 0.9570 95.70%
CYP2C9 inhibition - 0.9404 94.04%
CYP2C19 inhibition - 0.9481 94.81%
CYP2D6 inhibition - 0.9449 94.49%
CYP1A2 inhibition - 0.9616 96.16%
CYP2C8 inhibition - 0.9316 93.16%
CYP inhibitory promiscuity - 0.9940 99.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5007 50.07%
Carcinogenicity (trinary) Non-required 0.4419 44.19%
Eye corrosion - 0.8795 87.95%
Eye irritation + 0.5434 54.34%
Skin irritation - 0.6588 65.88%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8415 84.15%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5381 53.81%
skin sensitisation - 0.9349 93.49%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity + 0.6319 63.19%
Acute Oral Toxicity (c) III 0.6174 61.74%
Estrogen receptor binding - 0.9266 92.66%
Androgen receptor binding - 0.8467 84.67%
Thyroid receptor binding - 0.8977 89.77%
Glucocorticoid receptor binding - 0.8025 80.25%
Aromatase binding - 0.7330 73.30%
PPAR gamma - 0.7669 76.69%
Honey bee toxicity - 0.8188 81.88%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.8600 86.00%
Fish aquatic toxicity - 0.5403 54.03%

Targets

Top

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
CHEMBL221 P23219 Cyclooxygenase-1 89.59% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.30% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.72% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 80.10% 90.20%

Plants that contains it

Top
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

Top
PubChem 6433201
LOTUS LTS0064371
wikiData Q27285792