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MC-HphHph

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 f8eeb49c-6ff9-42e2-b905-27f7e1485600
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8,15-bis(2-phenylethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CCC2=CC=CC=C2)C(=O)O)C)CCC3=CC=CC=C3)C=CC(=CC(C)C(CC4=CC=CC=C4)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCC2=CC=CC=C2)C(=O)O)C)CCC3=CC=CC=C3)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI InChI=1S/C57H73N7O12/c1-34(32-35(2)47(76-8)33-42-22-16-11-17-23-42)24-27-43-36(3)50(66)62-46(56(72)73)30-31-48(65)64(7)39(6)53(69)58-38(5)52(68)61-45(29-26-41-20-14-10-15-21-41)55(71)63-49(57(74)75)37(4)51(67)60-44(54(70)59-43)28-25-40-18-12-9-13-19-40/h9-24,27,32,35-38,43-47,49H,6,25-26,28-31,33H2,1-5,7-8H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H,63,71)(H,72,73)(H,74,75)/b27-24+,34-32+/t35-,36-,37-,38+,43-,44-,45-,46+,47-,49+/m0/s1
InChI Key VJPJHXOXFRNWQY-VKXHRRFASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H73N7O12
Molecular Weight 1048.20 g/mol
Exact Mass 1047.53172079 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 3.78
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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CHEBI:221111
DTXSID201047653
NS00114581
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8,15-bis(2-phenylethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of MC-HphHph

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6720 67.20%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7101 71.01%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8270 82.70%
OATP1B3 inhibitior + 0.9046 90.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9289 92.89%
BSEP inhibitior + 0.9120 91.20%
P-glycoprotein inhibitior + 0.7500 75.00%
P-glycoprotein substrate + 0.8330 83.30%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate + 0.5710 57.10%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.6804 68.04%
CYP2C9 inhibition - 0.7120 71.20%
CYP2C19 inhibition - 0.7169 71.69%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition - 0.8103 81.03%
CYP2C8 inhibition + 0.7163 71.63%
CYP inhibitory promiscuity - 0.6358 63.58%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5939 59.39%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7284 72.84%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5764 57.64%
skin sensitisation - 0.8715 87.15%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8812 88.12%
Acute Oral Toxicity (c) III 0.5714 57.14%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding + 0.6448 64.48%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.5749 57.49%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.6898 68.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9124 91.24%

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 99.77% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.56% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL4072 P07858 Cathepsin B 95.75% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.29% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.76% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.17% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.93% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.05% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.94% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.59% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.22% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.34% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.22% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.00% 95.89%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 82.92% 95.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.87% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.71% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.40% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.70% 97.33%

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 146684767
LOTUS LTS0010642
wikiData Q104246678