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[D-Asp3]MC-WA

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 711c6e7e-2273-4b1b-84cf-d308c7c4d46c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-tetramethyl-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/C50H64N8O12/c1-27(22-28(2)41(70-8)23-33-14-10-9-11-15-33)18-19-36-29(3)44(61)55-38(49(66)67)20-21-43(60)58(7)32(6)47(64)53-31(5)46(63)56-39(24-34-26-51-37-17-13-12-16-35(34)37)48(65)57-40(50(68)69)25-42(59)52-30(4)45(62)54-36/h9-19,22,26,28-31,36,38-41,51H,6,20-21,23-25H2,1-5,7-8H3,(H,52,59)(H,53,64)(H,54,62)(H,55,61)(H,56,63)(H,57,65)(H,66,67)(H,68,69)/b19-18+,27-22+/t28-,29-,30-,31+,36-,38+,39-,40+,41-/m0/s1
InChI Key YHSLBZZOBKSXCV-RQZXCYPXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H64N8O12
Molecular Weight 969.10 g/mol
Exact Mass 968.46436951 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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[D-Asp3]MC-WA
DTXSID301334760

2D Structure

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2D Structure of [D-Asp3]MC-WA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6766 67.66%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5721 57.21%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.8312 83.12%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8970 89.70%
BSEP inhibitior + 0.9237 92.37%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.8383 83.83%
CYP3A4 substrate + 0.7499 74.99%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8674 86.74%
CYP3A4 inhibition + 0.5432 54.32%
CYP2C9 inhibition - 0.6700 67.00%
CYP2C19 inhibition - 0.6605 66.05%
CYP2D6 inhibition - 0.8582 85.82%
CYP1A2 inhibition - 0.6789 67.89%
CYP2C8 inhibition + 0.7241 72.41%
CYP inhibitory promiscuity + 0.7493 74.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5351 53.51%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7792 77.92%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7406 74.06%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5413 54.13%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8655 86.55%
Acute Oral Toxicity (c) III 0.5857 58.57%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.7196 71.96%
Thyroid receptor binding + 0.6569 65.69%
Glucocorticoid receptor binding + 0.6621 66.21%
Aromatase binding + 0.6064 60.64%
PPAR gamma + 0.7753 77.53%
Honey bee toxicity - 0.6588 65.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9208 92.08%

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 99.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.31% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.25% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.79% 91.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.49% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.31% 88.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.29% 91.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.62% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 93.74% 94.75%
CHEMBL3837 P07711 Cathepsin L 93.33% 96.61%
CHEMBL4072 P07858 Cathepsin B 92.52% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.18% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.83% 94.45%
CHEMBL4644 P41968 Melanocortin receptor 3 90.18% 99.52%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.84% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.51% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.46% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.29% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.32% 96.39%
CHEMBL2535 P11166 Glucose transporter 85.02% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.00% 92.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.94% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.84% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 82.49% 98.59%
CHEMBL1255126 O15151 Protein Mdm4 82.34% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.30% 95.50%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.20% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.85% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 81.66% 95.62%

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 146683817
LOTUS LTS0130860
wikiData Q104246575