2-Heptadec-1-enyl-6-hydroxybenzoic acid

Details

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Internal ID f008a692-5a3f-407a-881f-1c7b1b20305d
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids
IUPAC Name 2-heptadec-1-enyl-6-hydroxybenzoic acid
SMILES (Canonical) CCCCCCCCCCCCCCCC=CC1=C(C(=CC=C1)O)C(=O)O
SMILES (Isomeric) CCCCCCCCCCCCCCCC=CC1=C(C(=CC=C1)O)C(=O)O
InChI InChI=1S/C24H38O3/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/h16-20,25H,2-15H2,1H3,(H,26,27)
InChI Key KGOSPNJCEHLXHB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H38O3
Molecular Weight 374.60 g/mol
Exact Mass 374.28209507 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 10.10
Atomic LogP (AlogP) 7.58
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Heptadec-1-enyl-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 + 0.9940 99.40%
Caco-2 - 0.5178 51.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6614 66.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8907 89.07%
OATP1B3 inhibitior + 0.9614 96.14%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7588 75.88%
BSEP inhibitior - 0.6063 60.63%
P-glycoprotein inhibitior - 0.5593 55.93%
P-glycoprotein substrate - 0.8406 84.06%
CYP3A4 substrate - 0.5870 58.70%
CYP2C9 substrate - 0.6228 62.28%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.5232 52.32%
CYP2C9 inhibition - 0.6097 60.97%
CYP2C19 inhibition + 0.5356 53.56%
CYP2D6 inhibition - 0.8341 83.41%
CYP1A2 inhibition - 0.5373 53.73%
CYP2C8 inhibition - 0.6258 62.58%
CYP inhibitory promiscuity - 0.5298 52.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8034 80.34%
Carcinogenicity (trinary) Non-required 0.7328 73.28%
Eye corrosion - 0.9329 93.29%
Eye irritation + 0.7278 72.78%
Skin irritation + 0.6055 60.55%
Skin corrosion - 0.8104 81.04%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7373 73.73%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation + 0.8381 83.81%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.6106 61.06%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) II 0.4629 46.29%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding - 0.5370 53.70%
Thyroid receptor binding + 0.6912 69.12%
Glucocorticoid receptor binding + 0.5449 54.49%
Aromatase binding - 0.5116 51.16%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.9946 99.46%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6384 63.84%
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 96.41% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.64% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.30% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.98% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.95% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.92% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.28% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.22% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.41% 96.09%
CHEMBL1781 P11387 DNA topoisomerase I 86.44% 97.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.41% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.35% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.38% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.37% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.10% 93.99%

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 185655
LOTUS LTS0017092
wikiData Q105140887