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Acetyl-qinichelin

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 9b99cff2-9784-46b0-965f-3b31ff4eaf57
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(4S)-4-acetamido-5-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-5-oxopentyl]-hydroxyamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-amino-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2,3-dihydroxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H51N9O15/c1-17(46)35-19(28(50)37-21-9-5-13-41(56)32(21)54)8-4-12-42(57)33(55)24(16-45)40-31(53)23(15-44)39-29(51)20(7-3-11-34)36-30(52)22(14-43)38-27(49)18-6-2-10-25(47)26(18)48/h2,6,10,19-24,43-45,47-48,56-57H,3-5,7-9,11-16,34H2,1H3,(H,35,46)(H,36,52)(H,37,50)(H,38,49)(H,39,51)(H,40,53)/t19-,20-,21-,22+,23+,24-/m0/s1
InChI Key MRKAXCKZNNHNNP-NOGMDXJMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H51N9O15
Molecular Weight 813.80 g/mol
Exact Mass 813.35046195 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -5.10
Atomic LogP (AlogP) -5.63
H-Bond Acceptor 16
H-Bond Donor 14
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Acetyl-qinichelin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4677 46.77%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5221 52.21%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior + 0.7826 78.26%
P-glycoprotein inhibitior + 0.7380 73.80%
P-glycoprotein substrate + 0.8891 88.91%
CYP3A4 substrate + 0.7066 70.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8222 82.22%
CYP3A4 inhibition - 0.7085 70.85%
CYP2C9 inhibition - 0.8057 80.57%
CYP2C19 inhibition - 0.7755 77.55%
CYP2D6 inhibition - 0.8590 85.90%
CYP1A2 inhibition - 0.8572 85.72%
CYP2C8 inhibition - 0.5976 59.76%
CYP inhibitory promiscuity - 0.9192 91.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5629 56.29%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7667 76.67%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4854 48.54%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6666 66.66%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5089 50.89%
Acute Oral Toxicity (c) III 0.6288 62.88%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.6915 69.15%
Thyroid receptor binding - 0.4948 49.48%
Glucocorticoid receptor binding - 0.5297 52.97%
Aromatase binding + 0.6100 61.00%
PPAR gamma + 0.7052 70.52%
Honey bee toxicity - 0.8609 86.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.7899 78.99%

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 99.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 96.71% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.13% 98.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.43% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.71% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.70% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.67% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.33% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL259 P32245 Melanocortin receptor 4 90.27% 95.38%
CHEMBL3837 P07711 Cathepsin L 87.44% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.41% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 87.37% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.84% 82.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.41% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 86.35% 91.19%
CHEMBL5028 O14672 ADAM10 85.51% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.13% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.99% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.59% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.05% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.33% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.89% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 81.65% 90.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.95% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.59% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.54% 92.88%

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 146684529
LOTUS LTS0220412
wikiData Q105170646