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[Dha7]MC-LA

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 36b6dfa1-99cd-4ebc-8e05-e297d2ca6d1d
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)C)CC(C)C)C(=O)O)C)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)C(=O)O)C)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C45H65N7O12/c1-23(2)20-34-43(59)52-37(45(62)63)27(6)39(55)47-29(8)41(57)49-32(17-16-24(3)21-25(4)35(64-10)22-31-14-12-11-13-15-31)26(5)38(54)50-33(44(60)61)18-19-36(53)46-28(7)40(56)48-30(9)42(58)51-34/h11-17,21,23,25-27,29-30,32-35,37H,7,18-20,22H2,1-6,8-10H3,(H,46,53)(H,47,55)(H,48,56)(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,60,61)(H,62,63)/b17-16+,24-21+/t25-,26-,27-,29-,30+,32-,33+,34-,35-,37+/m0/s1
InChI Key RMWLEIURXQBESL-OOMCYYCHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H65N7O12
Molecular Weight 896.00 g/mol
Exact Mass 895.46912053 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.24
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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(Dha7)MC-LA
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20,25-Heptahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20,25-Heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,12,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate
RefChem:69956
(5R,8S,11R,12S,15S,18S,19S,22R)-18-((1E,3E,5S,6S)-7-(cyclohexa-2,4-dien-1-yl)-6-methoxy-3,5-dimethylhepta-1,3-dien-1-yl)-8-isobutyl-5,12,15,19-tetramethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CHEBI:220779
NS00114395

2D Structure

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2D Structure of [Dha7]MC-LA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7545 75.45%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7534 75.34%
OATP2B1 inhibitior + 0.5653 56.53%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior + 0.9063 90.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9039 90.39%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8109 81.09%
CYP3A4 substrate + 0.7196 71.96%
CYP2C9 substrate + 0.5824 58.24%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.5466 54.66%
CYP2C9 inhibition - 0.7871 78.71%
CYP2C19 inhibition - 0.7568 75.68%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.8580 85.80%
CYP2C8 inhibition + 0.7349 73.49%
CYP inhibitory promiscuity - 0.7825 78.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6537 65.37%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7138 71.38%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5111 51.11%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7652 76.52%
Acute Oral Toxicity (c) III 0.5849 58.49%
Estrogen receptor binding + 0.8001 80.01%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding + 0.5799 57.99%
Glucocorticoid receptor binding + 0.6160 61.60%
Aromatase binding + 0.6036 60.36%
PPAR gamma + 0.7650 76.50%
Honey bee toxicity - 0.6545 65.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8524 85.24%

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 99.63% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.63% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.50% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.53% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.60% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.29% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 91.62% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.06% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.25% 90.08%
CHEMBL4072 P07858 Cathepsin B 89.14% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 88.45% 90.17%
CHEMBL1255126 O15151 Protein Mdm4 87.83% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.52% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.51% 89.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.42% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.99% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.65% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.39% 99.17%
CHEMBL3524 P56524 Histone deacetylase 4 84.75% 92.97%
CHEMBL340 P08684 Cytochrome P450 3A4 84.06% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.02% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.87% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.40% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.26% 88.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.10% 85.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.05% 90.93%
CHEMBL3837 P07711 Cathepsin L 80.77% 96.61%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.45% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.22% 93.00%

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 146684716
LOTUS LTS0091512
wikiData Q104246555