15-Phenylpentadec-9-enoic acid

Details

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Internal ID 8307e021-1fb0-45b1-9fc7-9c4e6fd25da0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
IUPAC Name 15-phenylpentadec-9-enoic acid
SMILES (Canonical) C1=CC=C(C=C1)CCCCCC=CCCCCCCCC(=O)O
SMILES (Isomeric) C1=CC=C(C=C1)CCCCCC=CCCCCCCCC(=O)O
InChI InChI=1S/C21H32O2/c22-21(23)19-15-10-8-6-4-2-1-3-5-7-9-12-16-20-17-13-11-14-18-20/h1,3,11,13-14,17-18H,2,4-10,12,15-16,19H2,(H,22,23)
InChI Key MAPMHNVZASSSQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H32O2
Molecular Weight 316.50 g/mol
Exact Mass 316.240230259 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.16
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Phenylpentadec-9-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 + 0.5060 50.60%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Plasma membrane 0.6068 60.68%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.7995 79.95%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6575 65.75%
P-glycoprotein inhibitior - 0.5608 56.08%
P-glycoprotein substrate - 0.9413 94.13%
CYP3A4 substrate - 0.6143 61.43%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8212 82.12%
CYP3A4 inhibition - 0.9453 94.53%
CYP2C9 inhibition - 0.9280 92.80%
CYP2C19 inhibition - 0.9500 95.00%
CYP2D6 inhibition - 0.9510 95.10%
CYP1A2 inhibition - 0.7684 76.84%
CYP2C8 inhibition - 0.6861 68.61%
CYP inhibitory promiscuity - 0.9466 94.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7974 79.74%
Carcinogenicity (trinary) Non-required 0.6920 69.20%
Eye corrosion - 0.7344 73.44%
Eye irritation + 0.7697 76.97%
Skin irritation + 0.7894 78.94%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8329 83.29%
Micronuclear - 0.9815 98.15%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation + 0.8177 81.77%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8618 86.18%
Acute Oral Toxicity (c) III 0.7570 75.70%
Estrogen receptor binding + 0.5708 57.08%
Androgen receptor binding - 0.6198 61.98%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding - 0.6927 69.27%
Aromatase binding + 0.5433 54.33%
PPAR gamma + 0.7196 71.96%
Honey bee toxicity - 0.9673 96.73%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9366 93.66%

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 97.01% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.55% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.68% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.60% 94.62%
CHEMBL1781 P11387 DNA topoisomerase I 92.42% 97.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.02% 95.56%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.52% 96.25%
CHEMBL221 P23219 Cyclooxygenase-1 85.80% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.07% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 83.16% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.39% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.07% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 80.98% 90.20%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.42% 93.81%

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.
Arum maculatum

Cross-Links

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PubChem 85988787
LOTUS LTS0005763
wikiData Q105160459