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MC-YM

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 c907b487-e2c3-4469-8830-ddd1a13e88da
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-15-(2-methylsulfanylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCSC)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCSC)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C51H69N7O13S/c1-28(25-29(2)41(71-8)27-34-13-11-10-12-14-34)15-20-37-30(3)44(61)55-39(50(67)68)21-22-42(60)58(7)33(6)47(64)52-32(5)46(63)56-40(26-35-16-18-36(59)19-17-35)49(66)57-43(51(69)70)31(4)45(62)54-38(23-24-72-9)48(65)53-37/h10-20,25,29-32,37-41,43,59H,6,21-24,26-27H2,1-5,7-9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)/b20-15+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
InChI Key CZNWJIGJNMVYOS-PQCSFXGESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C51H69N7O13S
Molecular Weight 1020.20 g/mol
Exact Mass 1019.46740645 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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DTXSID801046946

2D Structure

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2D Structure of MC-YM

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5442 54.42%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6706 67.06%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8104 81.04%
OATP1B3 inhibitior + 0.9089 90.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9149 91.49%
BSEP inhibitior + 0.8651 86.51%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.8542 85.42%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate + 0.5788 57.88%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition + 0.5391 53.91%
CYP2C9 inhibition - 0.7527 75.27%
CYP2C19 inhibition - 0.7356 73.56%
CYP2D6 inhibition - 0.8940 89.40%
CYP1A2 inhibition - 0.8423 84.23%
CYP2C8 inhibition + 0.8234 82.34%
CYP inhibitory promiscuity - 0.8350 83.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6019 60.19%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6976 69.76%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5236 52.36%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7735 77.35%
Acute Oral Toxicity (c) III 0.5947 59.47%
Estrogen receptor binding + 0.7741 77.41%
Androgen receptor binding + 0.7629 76.29%
Thyroid receptor binding + 0.6422 64.22%
Glucocorticoid receptor binding + 0.6563 65.63%
Aromatase binding + 0.5868 58.68%
PPAR gamma + 0.7880 78.80%
Honey bee toxicity - 0.6450 64.50%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9707 97.07%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.39% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.20% 91.71%
CHEMBL4072 P07858 Cathepsin B 94.65% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.31% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.70% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.75% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.12% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.99% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.64% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.01% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.15% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.56% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.03% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.95% 90.71%
CHEMBL4644 P41968 Melanocortin receptor 3 85.67% 99.52%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.59% 90.93%
CHEMBL226 P30542 Adenosine A1 receptor 85.24% 95.93%
CHEMBL1255126 O15151 Protein Mdm4 85.15% 90.20%
CHEMBL1951 P21397 Monoamine oxidase A 84.79% 91.49%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.42% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.25% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.37% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.63% 97.09%
CHEMBL2535 P11166 Glucose transporter 80.61% 98.75%

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 146683864
LOTUS LTS0086893
wikiData Q104246640