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MaduropeptinChromophore

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 409e33d7-ea8a-4910-b3af-3ae035848c4d
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name N-[6-[[(7S,14S,15R,16S)-25-chloro-7,16-dihydroxy-11-methoxy-5-oxo-13-oxa-4-azapentacyclo[12.7.3.18,12.02,4.015,19]pentacosa-1(22),8(25),9,11,18-pentaen-20,23-diyn-15-yl]oxy]-4,5-dihydroxy-4-methyloxan-3-yl]-2-hydroxy-3,6-dimethylbenzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H39ClN2O11/c1-19-8-9-20(2)33(46)31(19)36(48)41-27-18-51-37(35(47)38(27,3)49)53-39-22(12-15-28(39)44)11-10-21-6-5-7-29(39)52-34-26(50-4)14-13-23(32(34)40)25(43)16-30(45)42-17-24(21)42/h6,8-9,12-14,24-25,27-29,35,37,43-44,46-47,49H,15-18H2,1-4H3,(H,41,48)/t24?,25-,27?,28-,29-,35?,37?,38?,39+,42?/m0/s1
InChI Key COWXNEIUEWGAHQ-ONTSYJIRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H39ClN2O11
Molecular Weight 747.20 g/mol
Exact Mass 746.2242378 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of MaduropeptinChromophore

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8148 81.48%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4083 40.83%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9654 96.54%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9482 94.82%
P-glycoprotein inhibitior + 0.7342 73.42%
P-glycoprotein substrate + 0.8395 83.95%
CYP3A4 substrate + 0.7655 76.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition - 0.8549 85.49%
CYP2C9 inhibition - 0.7552 75.52%
CYP2C19 inhibition - 0.7251 72.51%
CYP2D6 inhibition - 0.8424 84.24%
CYP1A2 inhibition - 0.7919 79.19%
CYP2C8 inhibition + 0.7747 77.47%
CYP inhibitory promiscuity - 0.8118 81.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Danger 0.4518 45.18%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.7517 75.17%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis - 0.5337 53.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6485 64.85%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.6036 60.36%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5503 55.03%
Acute Oral Toxicity (c) III 0.5766 57.66%
Estrogen receptor binding + 0.8488 84.88%
Androgen receptor binding + 0.7602 76.02%
Thyroid receptor binding + 0.5983 59.83%
Glucocorticoid receptor binding + 0.7761 77.61%
Aromatase binding + 0.7076 70.76%
PPAR gamma + 0.7773 77.73%
Honey bee toxicity - 0.6702 67.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.50% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.34% 90.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.02% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.96% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.28% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.86% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.78% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.64% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.26% 91.03%
CHEMBL5028 O14672 ADAM10 87.81% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.68% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.68% 99.23%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.71% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.57% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.16% 89.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.55% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 84.03% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.78% 96.77%
CHEMBL1871 P10275 Androgen Receptor 83.77% 96.43%
CHEMBL217 P14416 Dopamine D2 receptor 83.72% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.01% 89.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.72% 85.83%
CHEMBL4805 Q99572 P2X purinoceptor 7 81.52% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.43% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.81% 99.17%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 80.66% 98.57%

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 139588396
LOTUS LTS0037295
wikiData Q104967352