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MC-YM(O)

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 cba6b3ce-9e5d-48b6-9679-e6962f499f90
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-methylsulfinylethyl)-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)CCS(=O)C)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)CCS(=O)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C51H69N7O14S/c1-28(25-29(2)41(72-8)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(48(65)53-37)23-24-73(9)71/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+,73?/m0/s1
InChI Key UIWFJMNTVWNHGQ-PWIVRUSVSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H69N7O14S
Molecular Weight 1036.20 g/mol
Exact Mass 1035.46232107 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-((4-hydroxyphenyl)methyl)-15-(2-methanesulfinylethyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-((4-hydroxyphenyl)methyl)-15-(2-methanesulphinylethyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-((4-hydroxyphenyl)methyl)-15-(2-methanesulphinylethyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-[(4-hydroxyphenyl)methyl]-15-(2-methanesulfinylethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-[(4-hydroxyphenyl)methyl]-15-(2-methanesulphinylethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-8-[(4-hydroxyphenyl)methyl]-15-(2-methanesulphinylethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid
(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-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(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-methylsulfinylethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
RefChem:156081
(5R,8S,11R,12S,15S,18S,19S,22R)-8-(4-hydroxybenzyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylene-15-(2-(methylsulfinyl)ethyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of MC-YM(O)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6317 63.17%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5236 52.36%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.8566 85.66%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition + 0.5230 52.30%
CYP2C9 inhibition - 0.7202 72.02%
CYP2C19 inhibition - 0.7167 71.67%
CYP2D6 inhibition - 0.8544 85.44%
CYP1A2 inhibition - 0.7569 75.69%
CYP2C8 inhibition + 0.8063 80.63%
CYP inhibitory promiscuity - 0.8797 87.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.5951 59.51%
Eye corrosion - 0.9808 98.08%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6978 69.78%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5486 54.86%
skin sensitisation - 0.8404 84.04%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8447 84.47%
Acute Oral Toxicity (c) III 0.5935 59.35%
Estrogen receptor binding + 0.7856 78.56%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.6433 64.33%
Glucocorticoid receptor binding + 0.6795 67.95%
Aromatase binding + 0.5895 58.95%
PPAR gamma + 0.7854 78.54%
Honey bee toxicity - 0.6570 65.70%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9778 97.78%

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 99.81% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.50% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.20% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL4072 P07858 Cathepsin B 95.13% 93.67%
CHEMBL1951 P21397 Monoamine oxidase A 93.97% 91.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.51% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.09% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.09% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.10% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.87% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.35% 97.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.74% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.65% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.06% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.95% 93.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.76% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 84.69% 90.20%
CHEMBL4644 P41968 Melanocortin receptor 3 82.22% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.87% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.08% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.03% 97.14%

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 146684877
LOTUS LTS0229135
wikiData Q104246596