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D-Asp3,(E)-Dhb7]-MC-HtyHty

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 8119689d-323f-4cd3-b5c7-b8ea91813d8c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2E,5S,8S,11R,15S,18S,19S,22R)-2-ethylidene-8,15-bis[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)/b24-13+,32-29+,41-7+/t33-,34-,35-,42-,43-,44-,45+,46+,47-/m0/s1
InChI Key DGGUSUVUIGDKFF-YUYCDPAVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C56H71N7O14
Molecular Weight 1066.20 g/mol
Exact Mass 1065.50589996 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of D-Asp3,(E)-Dhb7]-MC-HtyHty

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7625 76.25%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8298 82.98%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.7875 78.75%
OATP1B3 inhibitior + 0.9049 90.49%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8789 87.89%
BSEP inhibitior + 0.9385 93.85%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.8541 85.41%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 0.5841 58.41%
CYP2D6 substrate - 0.8852 88.52%
CYP3A4 inhibition - 0.5800 58.00%
CYP2C9 inhibition - 0.7691 76.91%
CYP2C19 inhibition - 0.7580 75.80%
CYP2D6 inhibition - 0.9122 91.22%
CYP1A2 inhibition - 0.8760 87.60%
CYP2C8 inhibition + 0.7950 79.50%
CYP inhibitory promiscuity - 0.5505 55.05%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8811 88.11%
Carcinogenicity (trinary) Non-required 0.6342 63.42%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7897 78.97%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7200 72.00%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5969 59.69%
skin sensitisation - 0.8803 88.03%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8057 80.57%
Acute Oral Toxicity (c) III 0.6347 63.47%
Estrogen receptor binding + 0.7962 79.62%
Androgen receptor binding + 0.7875 78.75%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.6422 64.22%
Aromatase binding + 0.5965 59.65%
PPAR gamma + 0.7901 79.01%
Honey bee toxicity - 0.6335 63.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8979 89.79%

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 99.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.24% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.61% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 95.50% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.30% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 93.34% 94.75%
CHEMBL233 P35372 Mu opioid receptor 93.25% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.57% 86.33%
CHEMBL301 P24941 Cyclin-dependent kinase 2 92.53% 91.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.35% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.33% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.70% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.95% 97.64%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 88.84% 95.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.66% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.41% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.29% 99.17%
CHEMBL2535 P11166 Glucose transporter 87.56% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.04% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 85.22% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.10% 97.14%
CHEMBL1255126 O15151 Protein Mdm4 84.94% 90.20%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.28% 93.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.17% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.91% 85.11%
CHEMBL236 P41143 Delta opioid receptor 82.81% 99.35%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.32% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.20% 90.71%
CHEMBL325 Q13547 Histone deacetylase 1 82.02% 95.92%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.90% 94.97%

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 25155863
LOTUS LTS0113190
wikiData Q77511742