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N-[7-[[(2S,3S)-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]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]-2-hydroxybenzamide

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 7affde10-fe4b-4433-8a91-72b626019364
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[7-[[(2S,3S)-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]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]-2-hydroxybenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H50N6O14/c1-17(45)31(40-30(51)11-20(46)10-27(48)22(14-42)37-32(52)21-6-4-5-7-26(21)47)35(55)39-24(16-44)34(54)38-23(15-43)33(53)36-19-8-18-9-28(49)29(50)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,27,31,42-46,48H,8,10-11,13-16H2,1-3H3,(H7-,36,37,38,39,40,47,49,50,51,52,53,54,55)/p+1/t17-,19?,20?,22?,23-,24+,27?,31-/m0/s1
InChI Key RTZSUJWUBYBFSE-AUAQUFMKSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H51N6O14+
Molecular Weight 779.80 g/mol
Exact Mass 779.34632532 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -4.48
H-Bond Acceptor 14
H-Bond Donor 14
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[7-[[(2S,3S)-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]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]-2-hydroxybenzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9399 93.99%
Caco-2 - 0.8697 86.97%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.4701 47.01%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6141 61.41%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate + 0.7864 78.64%
CYP3A4 substrate + 0.6877 68.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8267 82.67%
CYP3A4 inhibition - 0.9556 95.56%
CYP2C9 inhibition - 0.8257 82.57%
CYP2C19 inhibition - 0.8421 84.21%
CYP2D6 inhibition - 0.8910 89.10%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.5273 52.73%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6229 62.29%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7739 77.39%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4335 43.35%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6010 60.10%
skin sensitisation - 0.8666 86.66%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7241 72.41%
Acute Oral Toxicity (c) III 0.6304 63.04%
Estrogen receptor binding + 0.7781 77.81%
Androgen receptor binding + 0.7473 74.73%
Thyroid receptor binding + 0.5311 53.11%
Glucocorticoid receptor binding + 0.5747 57.47%
Aromatase binding + 0.5717 57.17%
PPAR gamma + 0.6844 68.44%
Honey bee toxicity - 0.7643 76.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7819 78.19%

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 99.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.52% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.68% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.34% 99.17%
CHEMBL2535 P11166 Glucose transporter 89.82% 98.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.59% 98.05%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.47% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.41% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.09% 97.09%
CHEMBL3776 Q14790 Caspase-8 85.44% 97.06%
CHEMBL3308 P55212 Caspase-6 84.94% 97.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.31% 93.10%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.45% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.31% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.01% 98.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.79% 89.33%

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 163188747
LOTUS LTS0201562
wikiData Q104246256