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[Dha7]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 5096d8da-5d2a-4949-a03a-5a1a0b7fab17
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-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/C52H72N10O13/c1-28(26-29(2)41(75-7)27-35-12-9-8-10-13-35)15-21-37-30(3)44(65)61-40(50(71)72)23-24-42(64)56-32(5)46(67)57-33(6)47(68)60-39(22-18-34-16-19-36(63)20-17-34)49(70)62-43(51(73)74)31(4)45(66)59-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,29-31,33,37-41,43,63H,5,11,14,18,22-25,27H2,1-4,6-7H3,(H,56,64)(H,57,67)(H,58,69)(H,59,66)(H,60,68)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,28-26+/t29-,30-,31-,33+,37-,38-,39-,40+,41-,43+/m0/s1
InChI Key KGAVCHMHGJSYBJ-ZNUBTALFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H72N10O13
Molecular Weight 1045.20 g/mol
Exact Mass 1044.52803239 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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[Dha7]Microcystin HtyR
DTXSID201335660
143038-16-8

2D Structure

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2D Structure of [Dha7]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 + 0.5990 59.90%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7506 75.06%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8074 80.74%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9047 90.47%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.8603 86.03%
CYP3A4 substrate + 0.7392 73.92%
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 + 0.8332 83.32%
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 - 0.8998 89.98%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9247 92.47%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7057 70.57%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5236 52.36%
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 - 0.7668 76.68%
Acute Oral Toxicity (c) III 0.4654 46.54%
Estrogen receptor binding + 0.7420 74.20%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.6497 64.97%
Glucocorticoid receptor binding + 0.6622 66.22%
Aromatase binding + 0.6593 65.93%
PPAR gamma + 0.7720 77.20%
Honey bee toxicity - 0.6482 64.82%
Biodegradation - 0.8750 87.50%
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
CHEMBL2581 P07339 Cathepsin D 99.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.19% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.71% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.90% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.65% 95.56%
CHEMBL233 P35372 Mu opioid receptor 95.45% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.54% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.69% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.56% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.32% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.76% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 91.47% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.74% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.47% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.87% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.76% 100.00%
CHEMBL3837 P07711 Cathepsin L 87.84% 96.61%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 87.81% 95.42%
CHEMBL2535 P11166 Glucose transporter 87.45% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.11% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 84.52% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.20% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.01% 91.19%
CHEMBL4072 P07858 Cathepsin B 82.97% 93.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.79% 96.47%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.57% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.44% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.39% 94.62%

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 101642107
LOTUS LTS0189595
wikiData Q105140658