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[D-Asp3,D-MeO-Glu6]MC-HtyR

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 10584bd2-cb74-4c62-94db-536976577c6c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)OC)C)C)CCC2=CC=C(C=C2)O)C(=O)O)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[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)OC)C)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C53H74N10O13/c1-30(27-31(2)43(75-7)28-36-13-10-9-11-14-36)16-22-38-32(3)46(67)61-41(52(74)76-8)24-25-45(66)63(6)34(5)48(69)57-33(4)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-42(51(72)73)29-44(65)58-39(49(70)59-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,31-33,38-43,64H,5,12,15,19,23-26,28-29H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H4,54,55,56)/b22-16+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1
InChI Key QHVWVRZVAONQRC-IXKKHWRDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H74N10O13
Molecular Weight 1059.20 g/mol
Exact Mass 1058.54368245 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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(D-Asp3,D-MeO-Glu6)MC-HtyR
(D-Asp3,D-Glu(OMe)6)MC-HtyR
[D-Asp3,D-Glu(OMe)6]MC-HtyR
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-22-methoxycarbonyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
(5R,8S,11R,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-8-(2-(4-hydroxyphenyl)ethyl)-22-methoxycarbonyl-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11-carboxylic acid
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-(2-(4-hydroxyphenyl)ethyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylate
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylate
RefChem:69925
(5R,8S,11R,15S,18S,19S,22R)-15-(3-guanidinopropyl)-8-(4-hydroxyphenethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
CHEBI:220699
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of [D-Asp3,D-MeO-Glu6]MC-HtyR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5776 57.76%
Caco-2 - 0.8646 86.46%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7110 71.10%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8003 80.03%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9368 93.68%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate + 0.8894 88.94%
CYP3A4 substrate + 0.7495 74.95%
CYP2C9 substrate - 0.6182 61.82%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.7276 72.76%
CYP2C9 inhibition - 0.7107 71.07%
CYP2C19 inhibition - 0.7055 70.55%
CYP2D6 inhibition - 0.8727 87.27%
CYP1A2 inhibition - 0.7628 76.28%
CYP2C8 inhibition + 0.8186 81.86%
CYP inhibitory promiscuity - 0.8819 88.19%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5904 59.04%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9230 92.30%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7158 71.58%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5139 51.39%
skin sensitisation - 0.8414 84.14%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7103 71.03%
Acute Oral Toxicity (c) I 0.4668 46.68%
Estrogen receptor binding + 0.7236 72.36%
Androgen receptor binding + 0.7809 78.09%
Thyroid receptor binding + 0.6639 66.39%
Glucocorticoid receptor binding + 0.6799 67.99%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.7954 79.54%
Honey bee toxicity - 0.6430 64.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9391 93.91%

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 99.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.77% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.38% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL4072 P07858 Cathepsin B 97.41% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.26% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.39% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.13% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.40% 95.89%
CHEMBL3837 P07711 Cathepsin L 93.96% 96.61%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.86% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.44% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.48% 97.64%
CHEMBL233 P35372 Mu opioid receptor 91.43% 97.93%
CHEMBL1255126 O15151 Protein Mdm4 90.60% 90.20%
CHEMBL2535 P11166 Glucose transporter 90.12% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.13% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.80% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.19% 90.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.42% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.55% 97.09%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 85.32% 95.42%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.74% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.05% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.61% 85.14%

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 146684706
LOTUS LTS0104866
wikiData Q104246699