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Mycemycin C

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 77b4cc42-a5e5-4a05-a1b9-00bece8aab8d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name methyl 2,8-dichloro-1-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-4-carboxylate
SMILES (Canonical) CC1=C(C=C(C2=C1OC3=C(C=C(C=C3)Cl)C(=O)N2)C(=O)OC)Cl
SMILES (Isomeric) CC1=C(C=C(C2=C1OC3=C(C=C(C=C3)Cl)C(=O)N2)C(=O)OC)Cl
InChI InChI=1S/C16H11Cl2NO4/c1-7-11(18)6-10(16(21)22-2)13-14(7)23-12-4-3-8(17)5-9(12)15(20)19-13/h3-6H,1-2H3,(H,19,20)
InChI Key HUIPLTJKSZEWPF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H11Cl2NO4
Molecular Weight 352.20 g/mol
Exact Mass 351.0065132 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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methyl 2,8-dichloro-1-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-4-carboxylate
methyl 2,8-dichloro-1-methyl-6-oxo-5H-benzo(b)(1,4)benzoxazepine-4-carboxylate
Methyl 5,13-dichloro-10-hydroxy-4-methyl-2-oxa-9-azatricyclo(9.4.0.0,)pentadeca-1(11),3(8),4,6,9,12,14-heptaene-7-carboxylic acid
Methyl 5,13-dichloro-10-hydroxy-4-methyl-2-oxa-9-azatricyclo[9.4.0.0,]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-7-carboxylic acid
RefChem:160265
CHEBI:211525

2D Structure

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2D Structure of Mycemycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 + 0.9224 92.24%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.6145 61.45%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.8622 86.22%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8315 83.15%
P-glycoprotein inhibitior - 0.7323 73.23%
P-glycoprotein substrate - 0.8640 86.40%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate + 0.5954 59.54%
CYP2D6 substrate - 0.9040 90.40%
CYP3A4 inhibition - 0.5996 59.96%
CYP2C9 inhibition - 0.5378 53.78%
CYP2C19 inhibition - 0.6182 61.82%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition + 0.5613 56.13%
CYP2C8 inhibition + 0.6082 60.82%
CYP inhibitory promiscuity + 0.5987 59.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Danger 0.4353 43.53%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.6415 64.15%
Skin irritation - 0.8604 86.04%
Skin corrosion - 0.9599 95.99%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6457 64.57%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5060 50.60%
skin sensitisation - 0.9170 91.70%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.5579 55.79%
Acute Oral Toxicity (c) III 0.6508 65.08%
Estrogen receptor binding + 0.9021 90.21%
Androgen receptor binding + 0.5506 55.06%
Thyroid receptor binding + 0.5629 56.29%
Glucocorticoid receptor binding + 0.8551 85.51%
Aromatase binding + 0.6457 64.57%
PPAR gamma + 0.8288 82.88%
Honey bee toxicity - 0.8619 86.19%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5009 50.09%
Fish aquatic toxicity + 0.9598 95.98%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL240 Q12809 HERG 97.86% 89.76%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.92% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 94.84% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.51% 94.80%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.44% 81.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.59% 91.11%
CHEMBL4208 P20618 Proteasome component C5 91.10% 90.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.68% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.36% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.33% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.89% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.62% 100.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.26% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.25% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.34% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.90% 86.92%
CHEMBL2581 P07339 Cathepsin D 82.36% 98.95%
CHEMBL4530 P00488 Coagulation factor XIII 82.17% 96.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.79% 90.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.05% 95.50%
CHEMBL5957 P21589 5'-nucleotidase 80.18% 97.78%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.01% 85.00%

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 139587082
LOTUS LTS0162119
wikiData Q77521147