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[Ser7]MC-YR

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 dd89dbaa-f228-4f8b-a594-8b096a692441
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-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(NC(=O)CCC(NC1=O)C(=O)O)CO)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)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@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C51H72N10O14/c1-27(23-28(2)40(75-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)59-37(49(71)72)20-21-41(64)56-39(26-62)48(70)55-31(5)45(67)60-38(24-33-15-17-34(63)18-16-33)47(69)61-42(50(73)74)30(4)44(66)58-36(46(68)57-35)13-10-22-54-51(52)53/h7-9,11-12,14-19,23,28-31,35-40,42,62-63H,10,13,20-22,24-26H2,1-6H3,(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,65)(H,60,67)(H,61,69)(H,71,72)(H,73,74)(H4,52,53,54)/b19-14+,27-23+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,40-,42+/m0/s1
InChI Key LDSNYTLQVHZIJF-SGAHCBCOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H72N10O14
Molecular Weight 1049.20 g/mol
Exact Mass 1048.52294701 g/mol
Topological Polar Surface Area (TPSA) 392.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.97
H-Bond Acceptor 13
H-Bond Donor 13
Rotatable Bonds 16

Synonyms

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(Ser7)MC-YR
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-2-(hydroxymethyl)-8-((4-hydroxyphenyl)methyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(hydroxymethyl)-8-((4-hydroxyphenyl)methyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,12,19-trimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,19-trimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
RefChem:70536
CHEBI:214166
DTXSID501046428
NS00114584

2D Structure

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2D Structure of [Ser7]MC-YR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7768 77.68%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7319 73.19%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8834 88.34%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate + 0.8580 85.80%
CYP3A4 substrate + 0.7304 73.04%
CYP2C9 substrate + 0.5834 58.34%
CYP2D6 substrate - 0.8512 85.12%
CYP3A4 inhibition - 0.8486 84.86%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.7959 79.59%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.8177 81.77%
CYP2C8 inhibition + 0.8076 80.76%
CYP inhibitory promiscuity - 0.9379 93.79%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6090 60.90%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7701 77.01%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7169 71.69%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6290 62.90%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding + 0.7626 76.26%
Androgen receptor binding + 0.7131 71.31%
Thyroid receptor binding + 0.6451 64.51%
Glucocorticoid receptor binding + 0.6805 68.05%
Aromatase binding + 0.6333 63.33%
PPAR gamma + 0.7768 77.68%
Honey bee toxicity - 0.6963 69.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6654 66.54%

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 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.58% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.47% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.36% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.74% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.02% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.65% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.49% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.53% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.34% 90.08%
CHEMBL1255126 O15151 Protein Mdm4 88.23% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.74% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.60% 90.71%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.95% 89.67%
CHEMBL2535 P11166 Glucose transporter 85.40% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.14% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.77% 90.93%
CHEMBL1937 Q92769 Histone deacetylase 2 84.70% 94.75%
CHEMBL4072 P07858 Cathepsin B 84.61% 93.67%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.00% 97.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.37% 93.10%
CHEMBL340 P08684 Cytochrome P450 3A4 82.62% 91.19%
CHEMBL4644 P41968 Melanocortin receptor 3 82.18% 99.52%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.10% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.34% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.25% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.49% 96.47%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.13% 95.00%

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 146683841
LOTUS LTS0146655
wikiData Q104246680