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N-[1-[[1-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[3-hydroxy-4-[4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide

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 f9a9fb58-faab-4e8b-b602-c01b2dd6690d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[1-[[1-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[3-hydroxy-4-[4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48N6O13/c1-17(45)31(40-30(50)11-20(46)10-29-22(14-42)39-35(54-29)21-6-4-5-7-26(21)47)34(53)38-24(16-44)33(52)37-23(15-43)32(51)36-19-8-18-9-27(48)28(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,29,31,42-46H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,47,48,49,50,51,52,53)/p+1
InChI Key BXTHEZGZPKLTGV-UHFFFAOYSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H49N6O13+
Molecular Weight 761.80 g/mol
Exact Mass 761.33576064 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.42
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-[(6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-2-[[3-hydroxy-4-[4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8913 89.13%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.4530 45.30%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.4513 45.13%
P-glycoprotein inhibitior + 0.7242 72.42%
P-glycoprotein substrate + 0.7550 75.50%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8134 81.34%
CYP3A4 inhibition - 0.8407 84.07%
CYP2C9 inhibition - 0.7779 77.79%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.8477 84.77%
CYP1A2 inhibition - 0.9050 90.50%
CYP2C8 inhibition + 0.6692 66.92%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4207 42.07%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.7210 72.10%
skin sensitisation - 0.8431 84.31%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6354 63.54%
Acute Oral Toxicity (c) III 0.6032 60.32%
Estrogen receptor binding + 0.7978 79.78%
Androgen receptor binding + 0.7484 74.84%
Thyroid receptor binding + 0.5572 55.72%
Glucocorticoid receptor binding + 0.5993 59.93%
Aromatase binding + 0.6067 60.67%
PPAR gamma + 0.6953 69.53%
Honey bee toxicity - 0.7632 76.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8732 87.32%

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 99.05% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.73% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.14% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.92% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.94% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.19% 95.56%
CHEMBL2535 P11166 Glucose transporter 88.68% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.18% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 87.47% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.46% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.30% 99.23%
CHEMBL3776 Q14790 Caspase-8 86.27% 97.06%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.14% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.52% 98.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.27% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.10% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.06% 95.83%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.78% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.19% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163190844
LOTUS LTS0099301
wikiData Q103817111