(5E,7E)-pentadeca-5,7-dien-9,11,13-triyn-2-one

Details

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Internal ID 79ebe4ec-dfd0-4bdc-aeab-73d58d1c96a0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name (5E,7E)-pentadeca-5,7-dien-9,11,13-triyn-2-one
SMILES (Canonical) CC#CC#CC#CC=CC=CCCC(=O)C
SMILES (Isomeric) CC#CC#CC#C/C=C/C=C/CCC(=O)C
InChI InChI=1S/C15H14O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h9-12H,13-14H2,1-2H3/b10-9+,12-11+
InChI Key MKNPSCYLXYXFEY-HULFFUFUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H14O
Molecular Weight 210.27 g/mol
Exact Mass 210.104465066 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5E,7E)-pentadeca-5,7-dien-9,11,13-triyn-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 + 0.7293 72.93%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3548 35.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.9449 94.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7459 74.59%
P-glycoprotein inhibitior - 0.9596 95.96%
P-glycoprotein substrate - 0.9104 91.04%
CYP3A4 substrate - 0.5414 54.14%
CYP2C9 substrate - 0.8070 80.70%
CYP2D6 substrate - 0.8174 81.74%
CYP3A4 inhibition - 0.9333 93.33%
CYP2C9 inhibition - 0.9334 93.34%
CYP2C19 inhibition - 0.8941 89.41%
CYP2D6 inhibition - 0.9558 95.58%
CYP1A2 inhibition + 0.6484 64.84%
CYP2C8 inhibition - 0.9438 94.38%
CYP inhibitory promiscuity - 0.7746 77.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5100 51.00%
Carcinogenicity (trinary) Non-required 0.6911 69.11%
Eye corrosion + 0.9324 93.24%
Eye irritation - 0.6781 67.81%
Skin irritation + 0.8366 83.66%
Skin corrosion - 0.7763 77.63%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5650 56.50%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation + 0.9044 90.44%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity + 0.7352 73.52%
Acute Oral Toxicity (c) III 0.8513 85.13%
Estrogen receptor binding - 0.8766 87.66%
Androgen receptor binding - 0.6687 66.87%
Thyroid receptor binding - 0.5972 59.72%
Glucocorticoid receptor binding - 0.6625 66.25%
Aromatase binding - 0.5386 53.86%
PPAR gamma - 0.6275 62.75%
Honey bee toxicity - 0.8846 88.46%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.4642 46.42%

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 91.58% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.21% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.31% 89.34%

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.
Wahlenbergia marginata

Cross-Links

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PubChem 101415749
LOTUS LTS0240943
wikiData Q105166098