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[D-Asp(3),NMe-Ser7]MC-YHar

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 175145aa-9f78-48c2-ac4c-ecbe5c9d55cf
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-2-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-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)CC(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)CO)C)CC2=CC=C(C=C2)O)C(=O)O)CCCCN=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@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CO)C)CC2=CC=C(C=C2)O)C(=O)O)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C52H74N10O14/c1-29(24-30(2)42(76-6)26-33-12-8-7-9-13-33)15-20-36-31(3)45(67)59-38(50(72)73)21-22-44(66)62(5)41(28-63)49(71)56-32(4)46(68)60-39(25-34-16-18-35(64)19-17-34)48(70)61-40(51(74)75)27-43(65)57-37(47(69)58-36)14-10-11-23-55-52(53)54/h7-9,12-13,15-20,24,30-32,36-42,63-64H,10-11,14,21-23,25-28H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-15+,29-24+/t30-,31-,32+,36-,37-,38+,39-,40+,41-,42-/m0/s1
InChI Key WNQSOLDTHYPGPX-XAJRVOSRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H74N10O14
Molecular Weight 1063.20 g/mol
Exact Mass 1062.53859707 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.49
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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[D-Asp(3),NMe-Ser7]MC-YHar

2D Structure

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2D Structure of [D-Asp(3),NMe-Ser7]MC-YHar

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6116 61.16%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6959 69.59%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8064 80.64%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8837 88.37%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8807 88.07%
CYP3A4 substrate + 0.7438 74.38%
CYP2C9 substrate - 0.8104 81.04%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7835 78.35%
CYP2C9 inhibition - 0.7712 77.12%
CYP2C19 inhibition - 0.8108 81.08%
CYP2D6 inhibition - 0.8840 88.40%
CYP1A2 inhibition - 0.7620 76.20%
CYP2C8 inhibition + 0.7989 79.89%
CYP inhibitory promiscuity - 0.9573 95.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5828 58.28%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9261 92.61%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6929 69.29%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.8491 84.91%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7001 70.01%
Acute Oral Toxicity (c) III 0.5172 51.72%
Estrogen receptor binding + 0.7587 75.87%
Androgen receptor binding + 0.7369 73.69%
Thyroid receptor binding + 0.6421 64.21%
Glucocorticoid receptor binding + 0.6920 69.20%
Aromatase binding + 0.6467 64.67%
PPAR gamma + 0.7848 78.48%
Honey bee toxicity - 0.6777 67.77%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8752 87.52%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.26% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.99% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.37% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.19% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.18% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.13% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.52% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.14% 95.89%
CHEMBL3837 P07711 Cathepsin L 94.10% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.00% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 92.63% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.81% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.32% 97.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.94% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.66% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.33% 90.93%
CHEMBL4644 P41968 Melanocortin receptor 3 87.56% 99.52%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.75% 93.10%
CHEMBL2535 P11166 Glucose transporter 85.84% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.14% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.08% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.77% 91.19%

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 146684776
LOTUS LTS0270885
wikiData Q104246705