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[Dha7]MC-RY

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 8e6ca291-c845-443b-a364-dc41779914fb
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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/C51H70N10O13/c1-27(24-28(2)40(74-7)26-33-12-9-8-10-13-33)15-20-36-29(3)43(64)59-38(49(70)71)21-22-41(63)55-31(5)45(66)56-32(6)46(67)58-37(14-11-23-54-51(52)53)47(68)61-42(50(72)73)30(4)44(65)60-39(48(69)57-36)25-34-16-18-35(62)19-17-34/h8-10,12-13,15-20,24,28-30,32,36-40,42,62H,5,11,14,21-23,25-26H2,1-4,6-7H3,(H,55,63)(H,56,66)(H,57,69)(H,58,67)(H,59,64)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,27-24+/t28-,29-,30-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key GEDLVCGECHWHFL-YMOIXCTBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H70N10O13
Molecular Weight 1031.20 g/mol
Exact Mass 1030.51238233 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.18
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 15

Synonyms

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DTXSID201334874

2D Structure

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2D Structure of [Dha7]MC-RY

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5990 59.90%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7506 75.06%
OATP2B1 inhibitior - 0.7185 71.85%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8864 88.64%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8538 85.38%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate + 0.5897 58.97%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.7921 79.21%
CYP2C9 inhibition - 0.7708 77.08%
CYP2C19 inhibition - 0.7301 73.01%
CYP2D6 inhibition - 0.8854 88.54%
CYP1A2 inhibition - 0.8087 80.87%
CYP2C8 inhibition + 0.8287 82.87%
CYP inhibitory promiscuity - 0.8532 85.32%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6064 60.64%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6957 69.57%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5486 54.86%
skin sensitisation - 0.8349 83.49%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6639 66.39%
Acute Oral Toxicity (c) III 0.4654 46.54%
Estrogen receptor binding + 0.7551 75.51%
Androgen receptor binding + 0.7404 74.04%
Thyroid receptor binding + 0.6400 64.00%
Glucocorticoid receptor binding + 0.6376 63.76%
Aromatase binding + 0.6554 65.54%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.6581 65.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8489 84.89%

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 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.69% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.12% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.03% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.89% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.62% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.91% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.41% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.26% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.15% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 91.96% 90.20%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.68% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.81% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.68% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.40% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.10% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.25% 97.33%
CHEMBL2535 P11166 Glucose transporter 86.17% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.08% 89.67%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.05% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.30% 96.47%
CHEMBL233 P35372 Mu opioid receptor 84.91% 97.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.49% 93.00%
CHEMBL4644 P41968 Melanocortin receptor 3 84.35% 99.52%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.27% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.59% 91.19%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.26% 95.00%
CHEMBL3837 P07711 Cathepsin L 82.18% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.32% 85.31%

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 146684758
LOTUS LTS0195762
wikiData Q104246654