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N-[(2S,3R)-1-[[(2R)-1-[[(2S)-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]amino]-3-hydroxy-1-oxobutan-2-yl]-3,5-dihydroxy-5-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-4-yl]pentanamide

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 adf619d4-6d9c-4278-8ebd-27d5aa52df92
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[(2S,3R)-1-[[(2R)-1-[[(2S)-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]amino]-3-hydroxy-1-oxobutan-2-yl]-3,5-dihydroxy-5-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-4-yl]pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48N6O13/c1-17(44)31(40-30(50)11-20(45)10-27(47)24-16-54-35(39-24)21-6-4-5-7-26(21)46)34(53)38-23(15-43)33(52)37-22(14-42)32(51)36-19-8-18-9-28(48)29(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,27,31,42-45,47H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,46,48,49,50,51,52,53)/p+1/t17-,19?,20?,22+,23-,24?,27?,31+/m1/s1
InChI Key OCPGDSBMGHZPQN-ZFHRVURNSA-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) 296.00 Ų
XlogP -2.20
Atomic LogP (AlogP) -4.08
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2S,3R)-1-[[(2R)-1-[[(2S)-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]amino]-3-hydroxy-1-oxobutan-2-yl]-3,5-dihydroxy-5-[(2E)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-4-yl]pentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7097 70.97%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4131 41.31%
OATP2B1 inhibitior - 0.5710 57.10%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4606 46.06%
P-glycoprotein inhibitior + 0.7255 72.55%
P-glycoprotein substrate + 0.8199 81.99%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8424 84.24%
CYP3A4 inhibition - 0.9021 90.21%
CYP2C9 inhibition - 0.7857 78.57%
CYP2C19 inhibition - 0.8239 82.39%
CYP2D6 inhibition - 0.8925 89.25%
CYP1A2 inhibition - 0.8723 87.23%
CYP2C8 inhibition + 0.5651 56.51%
CYP inhibitory promiscuity - 0.9578 95.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5060 50.60%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.7551 75.51%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4910 49.10%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5791 57.91%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5750 57.50%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.8067 80.67%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding + 0.5295 52.95%
Glucocorticoid receptor binding + 0.5801 58.01%
Aromatase binding + 0.5858 58.58%
PPAR gamma + 0.7022 70.22%
Honey bee toxicity - 0.7504 75.04%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9208 92.08%

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 99.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.16% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.06% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.18% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.63% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.06% 98.05%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.80% 89.50%
CHEMBL3776 Q14790 Caspase-8 88.62% 97.06%
CHEMBL236 P41143 Delta opioid receptor 88.26% 99.35%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.65% 95.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.98% 97.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.80% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.53% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.26% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.80% 99.15%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.71% 98.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.62% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.67% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.56% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 81.34% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.25% 97.14%

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 21592979
LOTUS LTS0007992
wikiData Q104203088