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MC-LY(OMe)

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 d3acaad5-0af9-4c41-b450-24dcde04fa0e
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxy-3-methoxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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)CC(C)C)C(=O)O)C)CC2=CC(=C(C=C2)O)OC)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)CC(C)C)C(=O)O)C)CC2=CC(=C(C=C2)O)OC)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C53H73N7O14/c1-28(2)23-39-51(68)59-45(53(71)72)32(6)47(64)57-40(25-36-18-21-41(61)43(27-36)74-11)50(67)55-37(19-17-29(3)24-30(4)42(73-10)26-35-15-13-12-14-16-35)31(5)46(63)56-38(52(69)70)20-22-44(62)60(9)34(8)49(66)54-33(7)48(65)58-39/h12-19,21,24,27-28,30-33,37-40,42,45,61H,8,20,22-23,25-26H2,1-7,9-11H3,(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)/b19-17+,29-24+/t30-,31-,32-,33+,37-,38+,39-,40-,42-,45+/m0/s1
InChI Key QARMBORJLOKVDT-PWMZSGMGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H73N7O14
Molecular Weight 1032.20 g/mol
Exact Mass 1031.52155003 g/mol
Topological Polar Surface Area (TPSA) 308.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 14

Synonyms

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DTXSID901047735

2D Structure

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2D Structure of MC-LY(OMe)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5140 51.40%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6488 64.88%
OATP2B1 inhibitior - 0.5807 58.07%
OATP1B1 inhibitior + 0.8320 83.20%
OATP1B3 inhibitior + 0.9072 90.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.9164 91.64%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.8501 85.01%
CYP3A4 substrate + 0.7403 74.03%
CYP2C9 substrate - 0.6155 61.55%
CYP2D6 substrate - 0.8553 85.53%
CYP3A4 inhibition + 0.7346 73.46%
CYP2C9 inhibition - 0.7164 71.64%
CYP2C19 inhibition - 0.6998 69.98%
CYP2D6 inhibition - 0.8955 89.55%
CYP1A2 inhibition - 0.8229 82.29%
CYP2C8 inhibition + 0.8134 81.34%
CYP inhibitory promiscuity - 0.7488 74.88%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6069 60.69%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6898 68.98%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5174 51.74%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9139 91.39%
Acute Oral Toxicity (c) III 0.6114 61.14%
Estrogen receptor binding + 0.7946 79.46%
Androgen receptor binding + 0.7869 78.69%
Thyroid receptor binding + 0.6289 62.89%
Glucocorticoid receptor binding + 0.6822 68.22%
Aromatase binding + 0.6170 61.70%
PPAR gamma + 0.7974 79.74%
Honey bee toxicity - 0.6620 66.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9750 97.50%

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 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.56% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.62% 90.20%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.20% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.18% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.02% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.00% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.17% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.36% 95.89%
CHEMBL2535 P11166 Glucose transporter 91.19% 98.75%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.35% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.34% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.15% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.04% 95.89%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.31% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.25% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 86.57% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.72% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.71% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.25% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.04% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.93% 93.99%

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 155802277
LOTUS LTS0045774
wikiData Q104246655