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[(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-8-heptyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylpentanoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 250e61d6-605c-44b2-a71d-f8c2b12f48a4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-8-heptyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylpentanoate
SMILES (Canonical) CCCCCCCC1C(COC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC(=O)C)O)OC(=O)C(C)CCC
SMILES (Isomeric) CCCCCCC[C@@H]1[C@H](COC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC(=O)C)O)OC(=O)[C@@H](C)CCC
InChI InChI=1S/C30H44N2O9/c1-6-8-9-10-11-14-21-24(41-28(36)18(3)13-7-2)17-39-30(38)25(19(4)40-29(21)37)32-27(35)22-15-12-16-23(26(22)34)31-20(5)33/h12,15-16,18-19,21,24-25,34H,6-11,13-14,17H2,1-5H3,(H,31,33)(H,32,35)/t18-,19+,21+,24-,25-/m0/s1
InChI Key FVBDTBRPXYXXIS-CYHODCBMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H44N2O9
Molecular Weight 576.70 g/mol
Exact Mass 576.30468099 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.26
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,7R,8R)-3-[(3-acetamido-2-hydroxybenzoyl)amino]-8-heptyl-2-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6622 66.22%
Caco-2 - 0.7967 79.67%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7395 73.95%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.7808 78.08%
OATP1B3 inhibitior - 0.3062 30.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8799 87.99%
P-glycoprotein inhibitior + 0.6700 67.00%
P-glycoprotein substrate + 0.8322 83.22%
CYP3A4 substrate + 0.6765 67.65%
CYP2C9 substrate + 0.8087 80.87%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition + 0.7579 75.79%
CYP2C9 inhibition - 0.8916 89.16%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition - 0.8496 84.96%
CYP2C8 inhibition + 0.5633 56.33%
CYP inhibitory promiscuity - 0.8137 81.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7028 70.28%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.8194 81.94%
Skin corrosion - 0.9541 95.41%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition - 0.4779 47.79%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7197 71.97%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7177 71.77%
Acute Oral Toxicity (c) III 0.7494 74.94%
Estrogen receptor binding + 0.8092 80.92%
Androgen receptor binding + 0.7453 74.53%
Thyroid receptor binding + 0.5486 54.86%
Glucocorticoid receptor binding + 0.7763 77.63%
Aromatase binding + 0.6758 67.58%
PPAR gamma + 0.6849 68.49%
Honey bee toxicity - 0.8554 85.54%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7451 74.51%
Fish aquatic toxicity + 0.9786 97.86%

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 98.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.68% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.87% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.08% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.84% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.33% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.06% 91.19%
CHEMBL3891 P07384 Calpain 1 89.03% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.00% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.64% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.56% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 87.41% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.81% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.00% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.14% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.79% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.78% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.75% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.33% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.29% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.42% 95.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.09% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.61% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.23% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.98% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.71% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.28% 93.03%
CHEMBL3776 Q14790 Caspase-8 80.00% 97.06%

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.
There are no matching plants.

Cross-Links

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PubChem 163108784
LOTUS LTS0181952
wikiData Q105002240