(2Z,9Z)-pentadeca-2,9-dien-4,6-diynal

Details

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Internal ID 97ae70b3-abde-46ec-b33e-b8fabb079bcc
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
IUPAC Name (2Z,9Z)-pentadeca-2,9-dien-4,6-diynal
SMILES (Canonical) CCCCCC=CCC#CC#CC=CC=O
SMILES (Isomeric) CCCCC/C=C\CC#CC#C/C=C\C=O
InChI InChI=1S/C15H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h6-7,13-15H,2-5,8H2,1H3/b7-6-,14-13-
InChI Key JPALUUYQBCVEEL-ZBXVJARNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O
Molecular Weight 214.30 g/mol
Exact Mass 214.135765193 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.27
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,9Z)-pentadeca-2,9-dien-4,6-diynal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 + 0.6385 63.85%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Plasma membrane 0.5081 50.81%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.7686 76.86%
OATP1B3 inhibitior + 0.9068 90.68%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8010 80.10%
P-glycoprotein inhibitior - 0.9328 93.28%
P-glycoprotein substrate - 0.7698 76.98%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.9823 98.23%
CYP2C9 inhibition - 0.8796 87.96%
CYP2C19 inhibition - 0.9241 92.41%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition + 0.7570 75.70%
CYP2C8 inhibition - 0.7285 72.85%
CYP inhibitory promiscuity - 0.6657 66.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion + 0.9760 97.60%
Eye irritation + 0.6441 64.41%
Skin irritation + 0.8699 86.99%
Skin corrosion - 0.8081 80.81%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5271 52.71%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation + 0.9580 95.80%
Respiratory toxicity - 0.8222 82.22%
Reproductive toxicity - 0.9954 99.54%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.7089 70.89%
Acute Oral Toxicity (c) III 0.8396 83.96%
Estrogen receptor binding - 0.6695 66.95%
Androgen receptor binding - 0.6997 69.97%
Thyroid receptor binding - 0.5080 50.80%
Glucocorticoid receptor binding - 0.7021 70.21%
Aromatase binding - 0.5276 52.76%
PPAR gamma - 0.5126 51.26%
Honey bee toxicity - 0.9397 93.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6453 64.53%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL230 P35354 Cyclooxygenase-2 95.42% 89.63%
CHEMBL2581 P07339 Cathepsin D 94.50% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.26% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.57% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.05% 96.09%
CHEMBL1781 P11387 DNA topoisomerase I 85.60% 97.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.11% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.06% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.19% 91.81%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.66% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.43% 95.56%

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.
Bupleurum ranunculoides

Cross-Links

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PubChem 14841164
LOTUS LTS0110086
wikiData Q105132626