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(2S,3R)-N-[(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]-3-hydroxy-2-[[3-hydroxy-4-[(2Z)-4-(hydroxymethyl)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-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 17730fbd-0d2e-484e-976c-9ded9f190563
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,3R)-N-[(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]-3-hydroxy-2-[[3-hydroxy-4-[(2Z)-4-(hydroxymethyl)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-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/t17-,19?,20?,22?,23+,24-,29?,31+/m1/s1
InChI Key BXTHEZGZPKLTGV-YCBLZRCGSA-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 (2S,3R)-N-[(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]-3-hydroxy-2-[[3-hydroxy-4-[(2Z)-4-(hydroxymethyl)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-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 - 0.7097 70.97%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4131 41.31%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8356 83.56%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5165 51.65%
P-glycoprotein inhibitior + 0.7247 72.47%
P-glycoprotein substrate + 0.7769 77.69%
CYP3A4 substrate + 0.6924 69.24%
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 + 0.5862 58.62%
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 - 0.9094 90.94%
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 - 0.5000 50.00%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6291 62.91%
skin sensitisation - 0.8380 83.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5473 54.73%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.7785 77.85%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding + 0.5282 52.82%
Glucocorticoid receptor binding + 0.5878 58.78%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.6909 69.09%
Honey bee toxicity - 0.7669 76.69%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
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 98.90% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.76% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.24% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.54% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.56% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.64% 98.05%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.58% 93.10%
CHEMBL236 P41143 Delta opioid receptor 91.57% 99.35%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.10% 89.50%
CHEMBL3776 Q14790 Caspase-8 87.64% 97.06%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.48% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.82% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.74% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.72% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.47% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.85% 95.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.48% 97.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.71% 96.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.57% 99.15%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.49% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.30% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.04% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 80.25% 100.00%

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 21592976
LOTUS LTS0259249
wikiData Q104203098