Nonanoylbitalin A

Details

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Internal ID ea75d618-58b0-46bb-9a39-ff4a2e360db7
Taxonomy Benzenoids > Benzene and substituted derivatives > Acetophenones
IUPAC Name 2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-enyl nonanoate
SMILES (Canonical) CCCCCCCCC(=O)OCC(=C)C1CC2=C(O1)C=CC(=C2)C(=O)C
SMILES (Isomeric) CCCCCCCCC(=O)OCC(=C)[C@H]1CC2=C(O1)C=CC(=C2)C(=O)C
InChI InChI=1S/C22H30O4/c1-4-5-6-7-8-9-10-22(24)25-15-16(2)21-14-19-13-18(17(3)23)11-12-20(19)26-21/h11-13,21H,2,4-10,14-15H2,1,3H3/t21-/m1/s1
InChI Key NAQCTYLFZQYNHK-OAQYLSRUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H30O4
Molecular Weight 358.50 g/mol
Exact Mass 358.21440943 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.04
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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CHEMBL2334422

2D Structure

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2D Structure of Nonanoylbitalin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 + 0.5748 57.48%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6968 69.68%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8791 87.91%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9002 90.02%
P-glycoprotein inhibitior + 0.6305 63.05%
P-glycoprotein substrate - 0.5524 55.24%
CYP3A4 substrate + 0.5528 55.28%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.8086 80.86%
CYP3A4 inhibition + 0.6341 63.41%
CYP2C9 inhibition - 0.5341 53.41%
CYP2C19 inhibition + 0.7212 72.12%
CYP2D6 inhibition - 0.8543 85.43%
CYP1A2 inhibition + 0.8107 81.07%
CYP2C8 inhibition + 0.6419 64.19%
CYP inhibitory promiscuity + 0.7938 79.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6044 60.44%
Eye corrosion - 0.9719 97.19%
Eye irritation - 0.7004 70.04%
Skin irritation - 0.7716 77.16%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7656 76.56%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.6947 69.47%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5403 54.03%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.5542 55.42%
Acute Oral Toxicity (c) III 0.5671 56.71%
Estrogen receptor binding - 0.5275 52.75%
Androgen receptor binding - 0.6091 60.91%
Thyroid receptor binding + 0.5772 57.72%
Glucocorticoid receptor binding + 0.5427 54.27%
Aromatase binding - 0.4890 48.90%
PPAR gamma - 0.5469 54.69%
Honey bee toxicity - 0.9315 93.15%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7994 79.94%
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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.29% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.60% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.13% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.98% 96.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.35% 92.08%
CHEMBL340 P08684 Cytochrome P450 3A4 88.85% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.79% 94.80%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.49% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.44% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 84.37% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.18% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.96% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.17% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 81.38% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.88% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.60% 89.00%

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.
Helichrysum italicum

Cross-Links

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PubChem 71659267
LOTUS LTS0147903
wikiData Q105176467