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[Dha7]MC-EE(OMe)

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 a3071699-390b-454d-aac9-41b75ad54f06
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-(3-methoxy-3-oxopropyl)-5,12,19-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)
SMILES (Isomeric)
InChI InChI=1S/C47H65N7O16/c1-24(22-25(2)35(69-7)23-30-12-10-9-11-13-30)14-15-31-26(3)40(59)53-34(46(65)66)16-19-36(55)48-28(5)42(61)49-29(6)43(62)52-32(17-20-37(56)57)45(64)54-39(47(67)68)27(4)41(60)51-33(44(63)50-31)18-21-38(58)70-8/h9-15,22,25-27,29,31-35,39H,5,16-21,23H2,1-4,6-8H3,(H,48,55)(H,49,61)(H,50,63)(H,51,60)(H,52,62)(H,53,59)(H,54,64)(H,56,57)(H,65,66)(H,67,68)/b15-14+,24-22+/t25-,26-,27-,29+,31-,32-,33-,34+,35-,39+/m0/s1
InChI Key JOQXNOGRNWPZHJ-AFNORIDRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H65N7O16
Molecular Weight 984.10 g/mol
Exact Mass 983.44877901 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP 1.30
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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DTXSID101335605

2D Structure

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2D Structure of [Dha7]MC-EE(OMe)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4879 48.79%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7632 76.32%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.8992 89.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.8914 89.14%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8070 80.70%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 0.8118 81.18%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.6977 69.77%
CYP2C9 inhibition - 0.7816 78.16%
CYP2C19 inhibition - 0.8272 82.72%
CYP2D6 inhibition - 0.9201 92.01%
CYP1A2 inhibition - 0.8327 83.27%
CYP2C8 inhibition + 0.7560 75.60%
CYP inhibitory promiscuity - 0.7623 76.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9037 90.37%
Carcinogenicity (trinary) Non-required 0.6392 63.92%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.7788 77.88%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6958 69.58%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5014 50.14%
skin sensitisation - 0.8593 85.93%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8216 82.16%
Acute Oral Toxicity (c) III 0.6030 60.30%
Estrogen receptor binding + 0.7924 79.24%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding + 0.6028 60.28%
Glucocorticoid receptor binding + 0.6228 62.28%
Aromatase binding + 0.6108 61.08%
PPAR gamma + 0.7754 77.54%
Honey bee toxicity - 0.6682 66.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.6788 67.88%

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 99.96% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.30% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.91% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 94.56% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.87% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.59% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 92.11% 90.20%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.04% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 89.93% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.93% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 88.56% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.43% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.79% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.52% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.46% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.15% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.22% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.35% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.75% 88.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.30% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.93% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.66% 100.00%

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 146683843
LOTUS LTS0077032
wikiData Q105132489