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[D-Ser1,D-Asp3]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 a3386557-228a-401f-8aa9-cae9a7817fa5
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H72N10O14/c1-29(25-30(2)42(76-6)26-34-11-8-7-9-12-34)14-20-36-31(3)45(67)59-39(50(72)73)22-23-44(66)62(5)32(4)46(68)61-41(28-63)49(71)58-38(21-17-33-15-18-35(64)19-16-33)48(70)60-40(51(74)75)27-43(65)56-37(47(69)57-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,30-31,36-42,63-64H,4,10,13,17,21-24,26-28H2,1-3,5-6H3,(H,56,65)(H,57,69)(H,58,71)(H,59,67)(H,60,70)(H,61,68)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,29-25+/t30-,31-,36-,37-,38-,39+,40+,41+,42-/m0/s1
InChI Key PCWWISFRULMTMQ-FEHBKQEESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H72N10O14
Molecular Weight 1061.20 g/mol
Exact Mass 1060.52294701 g/mol
Topological Polar Surface Area (TPSA) 384.00 Ų
XlogP 1.50
Atomic LogP (AlogP) -0.36
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 17

Synonyms

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[D-Ser1,D-Asp(3)]MC-HtyR
CHEBI:221228
DTXSID501047452
[D-Ser1,D-AspA(3)]MC-HtyR
NS00114614
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of [D-Ser1,D-Asp3]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 - 0.4750 47.50%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6584 65.84%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.8052 80.52%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9243 92.43%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.8782 87.82%
CYP3A4 substrate + 0.7435 74.35%
CYP2C9 substrate - 0.8096 80.96%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.6450 64.50%
CYP2C9 inhibition - 0.7119 71.19%
CYP2C19 inhibition - 0.7387 73.87%
CYP2D6 inhibition - 0.8713 87.13%
CYP1A2 inhibition - 0.7275 72.75%
CYP2C8 inhibition + 0.8022 80.22%
CYP inhibitory promiscuity - 0.9207 92.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5677 56.77%
Eye corrosion - 0.9818 98.18%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.7610 76.10%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7168 71.68%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8389 83.89%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7532 75.32%
Acute Oral Toxicity (c) III 0.4277 42.77%
Estrogen receptor binding + 0.7150 71.50%
Androgen receptor binding + 0.7619 76.19%
Thyroid receptor binding + 0.6589 65.89%
Glucocorticoid receptor binding + 0.6813 68.13%
Aromatase binding + 0.6668 66.68%
PPAR gamma + 0.7804 78.04%
Honey bee toxicity - 0.6596 65.96%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8574 85.74%

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 99.86% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL3837 P07711 Cathepsin L 96.75% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.69% 95.56%
CHEMBL4072 P07858 Cathepsin B 96.43% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.33% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.27% 86.33%
CHEMBL233 P35372 Mu opioid receptor 96.10% 97.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.74% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.16% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.04% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.81% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.39% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.96% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.81% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.05% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.43% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.99% 82.69%
CHEMBL2535 P11166 Glucose transporter 85.42% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 84.14% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.89% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.28% 89.00%

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 146684786
LOTUS LTS0065860
wikiData Q105206127