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[D-Asp3]MC-(H2)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 7373554f-058b-43b9-985e-5875dd4fff14
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-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-11,22-dicarboxylic 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)O)C)C)CC2=CCC(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)O)C)C)CC2=CC[C@H](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/C51H72N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-18,20,24,29-31,35-41,62H,5,11,14,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39-,40+,41-/m0/s1
InChI Key CJOJWAGHCMFLCT-PYVADERCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H72N10O13
Molecular Weight 1033.20 g/mol
Exact Mass 1032.52803239 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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(D-Asp3)MC-(H2)YR
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl]-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-11,22-dicarboxylic acid
(5R,8S,11R,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-8-(((4R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-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-11,22-dicarboxylic acid
(5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-(((4R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-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,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
RefChem:69902
(5R,8S,11R,15S,18S,19S,22R)-15-(3-guanidinopropyl)-8-(((R)-4-hydroxycyclohexa-1,5-dien-1-yl)methyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CHEBI:222369
DTXSID001046835
NS00114546

2D Structure

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2D Structure of [D-Asp3]MC-(H2)YR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5983 59.83%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7399 73.99%
OATP2B1 inhibitior - 0.8565 85.65%
OATP1B1 inhibitior + 0.8109 81.09%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9185 91.85%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.8762 87.62%
CYP3A4 substrate + 0.7521 75.21%
CYP2C9 substrate - 0.8065 80.65%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.7857 78.57%
CYP2C9 inhibition - 0.7242 72.42%
CYP2C19 inhibition - 0.7529 75.29%
CYP2D6 inhibition - 0.8797 87.97%
CYP1A2 inhibition - 0.7493 74.93%
CYP2C8 inhibition + 0.8096 80.96%
CYP inhibitory promiscuity - 0.9287 92.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7068 70.68%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8396 83.96%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6046 60.46%
Acute Oral Toxicity (c) I 0.4660 46.60%
Estrogen receptor binding + 0.7289 72.89%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.6689 66.89%
Glucocorticoid receptor binding + 0.6876 68.76%
Aromatase binding + 0.6494 64.94%
PPAR gamma + 0.7964 79.64%
Honey bee toxicity - 0.6604 66.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9316 93.16%

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 99.90% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.43% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.24% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.44% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.39% 86.33%
CHEMBL4072 P07858 Cathepsin B 95.22% 93.67%
CHEMBL3837 P07711 Cathepsin L 95.00% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.44% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.74% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.66% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.96% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.28% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.26% 91.71%
CHEMBL4644 P41968 Melanocortin receptor 3 89.27% 99.52%
CHEMBL1255126 O15151 Protein Mdm4 88.66% 90.20%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.16% 85.14%
CHEMBL217 P14416 Dopamine D2 receptor 85.92% 95.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.29% 93.00%
CHEMBL2535 P11166 Glucose transporter 84.66% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.22% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.11% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.24% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.77% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.96% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.49% 91.07%

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 146684956
LOTUS LTS0165853
wikiData Q104246656