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(2Z)-N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(2Z,4S,5R)-5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]propyl]-5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carboxamide

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 99ebf45b-e7b3-4533-b3d6-ee10dd487285
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylamides
IUPAC Name (2Z)-N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(2Z,4S,5R)-5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]propyl]-5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H39N5O9/c1-20-28(38-33(48-20)22-10-3-5-13-25(22)41)32(46)37-17-9-19-40(18-8-16-36-31(45)24-12-7-15-27(43)30(24)44)35(47)29-21(2)49-34(39-29)23-11-4-6-14-26(23)42/h3-7,10-15,20-21,28-29,38-39,43-44H,8-9,16-19H2,1-2H3,(H,36,45)(H,37,46)/b33-22-,34-23-/t20?,21-,28?,29+/m1/s1
InChI Key JUSLLPXHTCPQCH-OORDCSQYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H39N5O9
Molecular Weight 673.70 g/mol
Exact Mass 673.27477784 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z)-N-[3-[3-[(2,3-dihydroxybenzoyl)amino]propyl-[(2Z,4S,5R)-5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]propyl]-5-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8488 84.88%
Caco-2 - 0.8700 87.00%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8240 82.40%
OATP2B1 inhibitior + 0.5739 57.39%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9067 90.67%
BSEP inhibitior + 0.6890 68.90%
P-glycoprotein inhibitior + 0.7949 79.49%
P-glycoprotein substrate + 0.8996 89.96%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.7906 79.06%
CYP2C9 inhibition - 0.7615 76.15%
CYP2C19 inhibition - 0.8209 82.09%
CYP2D6 inhibition - 0.8907 89.07%
CYP1A2 inhibition - 0.8863 88.63%
CYP2C8 inhibition - 0.6194 61.94%
CYP inhibitory promiscuity - 0.8937 89.37%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5992 59.92%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.7567 75.67%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5984 59.84%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8573 85.73%
Acute Oral Toxicity (c) III 0.6270 62.70%
Estrogen receptor binding + 0.7749 77.49%
Androgen receptor binding + 0.7237 72.37%
Thyroid receptor binding + 0.5473 54.73%
Glucocorticoid receptor binding + 0.6607 66.07%
Aromatase binding + 0.6180 61.80%
PPAR gamma + 0.7439 74.39%
Honey bee toxicity - 0.8783 87.83%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8703 87.03%

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 98.92% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.02% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.62% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.77% 81.11%
CHEMBL2996 Q05655 Protein kinase C delta 84.27% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.83% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.41% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.36% 88.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.76% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.41% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.53% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.45% 94.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.37% 96.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.72% 85.83%

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 5487539
LOTUS LTS0022068
wikiData Q105135386