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[D-Asp3,Dha7]MC-HphR

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 25ebde81-f0e4-4e29-a068-cd10aed55642
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H70N10O12/c1-29(26-30(2)41(73-6)27-35-16-11-8-12-17-35)19-21-36-31(3)44(64)60-39(49(69)70)23-24-42(62)55-32(4)45(65)56-33(5)46(66)59-38(22-20-34-14-9-7-10-15-34)48(68)61-40(50(71)72)28-43(63)57-37(47(67)58-36)18-13-25-54-51(52)53/h7-12,14-17,19,21,26,30-31,33,36-41H,4,13,18,20,22-25,27-28H2,1-3,5-6H3,(H,55,62)(H,56,65)(H,57,63)(H,58,67)(H,59,66)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-19+,29-26+/t30-,31-,33+,36-,37-,38-,39+,40+,41-/m0/s1
InChI Key OAEKMBBQVHZUFO-YGMMJAELSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C51H70N10O12
Molecular Weight 1015.20 g/mol
Exact Mass 1014.51746771 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

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DTXSID101046971

2D Structure

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2D Structure of [D-Asp3,Dha7]MC-HphR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5670 56.70%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7738 77.38%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8086 80.86%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9296 92.96%
P-glycoprotein inhibitior + 0.7489 74.89%
P-glycoprotein substrate + 0.8548 85.48%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate + 0.5888 58.88%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.8223 82.23%
CYP2C9 inhibition - 0.7790 77.90%
CYP2C19 inhibition - 0.7503 75.03%
CYP2D6 inhibition - 0.8882 88.82%
CYP1A2 inhibition - 0.8086 80.86%
CYP2C8 inhibition + 0.7904 79.04%
CYP inhibitory promiscuity - 0.8921 89.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6148 61.48%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7692 76.92%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7556 75.56%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5432 54.32%
skin sensitisation - 0.8351 83.51%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7031 70.31%
Acute Oral Toxicity (c) III 0.4590 45.90%
Estrogen receptor binding + 0.7595 75.95%
Androgen receptor binding + 0.7320 73.20%
Thyroid receptor binding + 0.6472 64.72%
Glucocorticoid receptor binding + 0.6481 64.81%
Aromatase binding + 0.6540 65.40%
PPAR gamma + 0.7819 78.19%
Honey bee toxicity - 0.6591 65.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8746 87.46%

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 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.10% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.02% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.87% 95.56%
CHEMBL3837 P07711 Cathepsin L 94.25% 96.61%
CHEMBL233 P35372 Mu opioid receptor 93.73% 97.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.34% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.28% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.83% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.50% 83.82%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.36% 91.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.58% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.53% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.83% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.51% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.49% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.85% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 86.60% 90.20%
CHEMBL1902 P62942 FK506-binding protein 1A 85.20% 97.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.98% 96.47%
CHEMBL2535 P11166 Glucose transporter 84.94% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.93% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.61% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 83.05% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.53% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.99% 93.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.13% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.79% 91.19%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.05% 98.89%

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 146684728
LOTUS LTS0106845
wikiData Q105188635