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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]-3,4-dihydroxy-4-[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-4-yl]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 9a11862a-42e4-4255-8d4d-fd8507c72adb
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
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]-3,4-dihydroxy-4-[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-4-yl]butanamide
SMILES (Canonical) CC(C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)CC(C(C3COC(=C4C=CC=CC4=O)N3)O)O)O
SMILES (Isomeric) C[C@H]([C@@H](C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NC1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)CC(C(C3COC(=C4C=CC=CC4=O)N3)O)O)O
InChI InChI=1S/C34H46N6O13/c1-16(43)29(39-28(48)11-27(47)30(49)22-15-53-34(38-22)19-6-4-5-7-24(19)44)33(52)37-21(14-42)32(51)36-20(13-41)31(50)35-18-8-17-9-25(45)26(46)10-23(17)40(2,3)12-18/h4-7,9-10,16,18,20-22,27,29-30,41-43,47,49H,8,11-15H2,1-3H3,(H6-,35,36,37,38,39,44,45,46,48,50,51,52)/p+1/t16-,18?,20+,21-,22?,27?,29+,30?/m1/s1
InChI Key DUTSLWAWYAFOFZ-CBHWWCKQSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H47N6O13+
Molecular Weight 747.80 g/mol
Exact Mass 747.32011058 g/mol
Topological Polar Surface Area (TPSA) 296.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -4.47
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 14

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]-3,4-dihydroxy-4-[2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidin-4-yl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7172 71.72%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3906 39.06%
OATP2B1 inhibitior - 0.5714 57.14%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6423 64.23%
P-glycoprotein inhibitior + 0.7236 72.36%
P-glycoprotein substrate + 0.7931 79.31%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8437 84.37%
CYP3A4 inhibition - 0.9008 90.08%
CYP2C9 inhibition - 0.7666 76.66%
CYP2C19 inhibition - 0.8164 81.64%
CYP2D6 inhibition - 0.8868 88.68%
CYP1A2 inhibition - 0.8597 85.97%
CYP2C8 inhibition + 0.5450 54.50%
CYP inhibitory promiscuity - 0.9435 94.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9173 91.73%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4289 42.89%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6291 62.91%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5403 54.03%
Acute Oral Toxicity (c) III 0.6008 60.08%
Estrogen receptor binding + 0.7892 78.92%
Androgen receptor binding + 0.7282 72.82%
Thyroid receptor binding + 0.5392 53.92%
Glucocorticoid receptor binding + 0.5844 58.44%
Aromatase binding + 0.5686 56.86%
PPAR gamma + 0.6876 68.76%
Honey bee toxicity - 0.7811 78.11%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8506 85.06%

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 99.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.04% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.11% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.10% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.62% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.54% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.58% 89.00%
CHEMBL3776 Q14790 Caspase-8 88.42% 97.06%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.40% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.29% 89.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.29% 99.23%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.81% 97.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.12% 95.56%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.80% 98.57%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.63% 99.15%
CHEMBL2535 P11166 Glucose transporter 81.33% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.89% 98.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.61% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.30% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.27% 93.56%

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 102371636
LOTUS LTS0139582
wikiData Q104989412