2-Heptadeca-9,11-dienyl-6-hydroxybenzoic acid

Details

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Internal ID 17c719a5-31b4-4302-9747-23184d6a910d
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
IUPAC Name 2-heptadeca-9,11-dienyl-6-hydroxybenzoic acid
SMILES (Canonical) CCCCCC=CC=CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
SMILES (Isomeric) CCCCCC=CC=CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
InChI InChI=1S/C24H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h6-9,17,19-20,25H,2-5,10-16,18H2,1H3,(H,26,27)
InChI Key YEMBMEOYBBHCGI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H36O3
Molecular Weight 372.50 g/mol
Exact Mass 372.26644501 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 9.20
Atomic LogP (AlogP) 7.06
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Heptadeca-9,11-dienyl-6-hydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.5905 59.05%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7405 74.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9400 94.00%
OATP1B3 inhibitior + 0.9609 96.09%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7588 75.88%
BSEP inhibitior + 0.6552 65.52%
P-glycoprotein inhibitior + 0.6594 65.94%
P-glycoprotein substrate - 0.7508 75.08%
CYP3A4 substrate - 0.5418 54.18%
CYP2C9 substrate - 0.6228 62.28%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition + 0.5831 58.31%
CYP2C9 inhibition - 0.5428 54.28%
CYP2C19 inhibition + 0.5821 58.21%
CYP2D6 inhibition - 0.7954 79.54%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.5820 58.20%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8134 81.34%
Carcinogenicity (trinary) Non-required 0.7228 72.28%
Eye corrosion - 0.9457 94.57%
Eye irritation + 0.6025 60.25%
Skin irritation + 0.6498 64.98%
Skin corrosion - 0.7761 77.61%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7779 77.79%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation + 0.7678 76.78%
Respiratory toxicity - 0.7444 74.44%
Reproductive toxicity - 0.5148 51.48%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.5535 55.35%
Acute Oral Toxicity (c) II 0.6447 64.47%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.5998 59.98%
Thyroid receptor binding + 0.5186 51.86%
Glucocorticoid receptor binding - 0.5485 54.85%
Aromatase binding - 0.5887 58.87%
PPAR gamma + 0.6636 66.36%
Honey bee toxicity - 0.9869 98.69%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 96.12% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.94% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.51% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.86% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 93.00% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.97% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.83% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.73% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.88% 93.56%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.50% 96.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.17% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.40% 96.00%
CHEMBL1781 P11387 DNA topoisomerase I 83.83% 97.00%
CHEMBL1907 P15144 Aminopeptidase N 83.48% 93.31%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.23% 95.50%

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.
Ginkgo biloba

Cross-Links

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PubChem 163031728
LOTUS LTS0158151
wikiData Q105347302