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[D-Asp3]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 f39b80c1-777a-4de5-b3c9-f9d8bc7a2247
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]-1,5,19-trimethyl-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/C52H72N10O12/c1-30(27-31(2)42(74-7)28-36-17-12-9-13-18-36)20-22-37-32(3)45(65)60-40(50(70)71)24-25-44(64)62(6)34(5)47(67)56-33(4)46(66)59-39(23-21-35-15-10-8-11-16-35)49(69)61-41(51(72)73)29-43(63)57-38(48(68)58-37)19-14-26-55-52(53)54/h8-13,15-18,20,22,27,31-33,37-42H,5,14,19,21,23-26,28-29H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,30-27+/t31-,32-,33+,37-,38-,39-,40+,41+,42-/m0/s1
InChI Key SNSOAISNMANBOH-PAAISOOGSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C52H72N10O12
Molecular Weight 1029.20 g/mol
Exact Mass 1028.53311777 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.96
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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CHEBI:220689
DTXSID601334395
NS00114531
(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]-1,5,19-trimethyl-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
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(Diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of [D-Asp3]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 - 0.6433 64.33%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6915 69.15%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9144 91.44%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.8716 87.16%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.7720 77.20%
CYP2C9 inhibition - 0.7115 71.15%
CYP2C19 inhibition - 0.7130 71.30%
CYP2D6 inhibition - 0.8755 87.55%
CYP1A2 inhibition - 0.7559 75.59%
CYP2C8 inhibition + 0.7747 77.47%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5927 59.27%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7632 76.32%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7379 73.79%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5639 56.39%
skin sensitisation - 0.8409 84.09%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8004 80.04%
Acute Oral Toxicity (c) I 0.5317 53.17%
Estrogen receptor binding + 0.7420 74.20%
Androgen receptor binding + 0.7615 76.15%
Thyroid receptor binding + 0.6736 67.36%
Glucocorticoid receptor binding + 0.6917 69.17%
Aromatase binding + 0.6556 65.56%
PPAR gamma + 0.7907 79.07%
Honey bee toxicity - 0.6787 67.87%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9172 91.72%

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 99.85% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.68% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.65% 96.09%
CHEMBL3837 P07711 Cathepsin L 96.54% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.22% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.85% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.74% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.50% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.91% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.40% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.32% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.22% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.07% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.27% 91.71%
CHEMBL233 P35372 Mu opioid receptor 88.44% 97.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.02% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.94% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.54% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.29% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.53% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.13% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.07% 93.00%
CHEMBL4644 P41968 Melanocortin receptor 3 82.21% 99.52%
CHEMBL1255126 O15151 Protein Mdm4 81.57% 90.20%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.97% 95.50%

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 146684705
LOTUS LTS0156418
wikiData Q104246647