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MC-HphHty

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 59d3f307-406e-454f-a08e-dbdac3669529
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-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-(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=C(C=C3)O)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=C(C=C3)O)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI InChI=1S/C57H73N7O13/c1-33(31-34(2)47(77-8)32-41-17-13-10-14-18-41)19-26-43-35(3)50(67)62-46(56(73)74)29-30-48(66)64(7)38(6)53(70)58-37(5)52(69)61-45(27-22-39-15-11-9-12-16-39)55(72)63-49(57(75)76)36(4)51(68)60-44(54(71)59-43)28-23-40-20-24-42(65)25-21-40/h9-21,24-26,31,34-37,43-47,49,65H,6,22-23,27-30,32H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)/b26-19+,33-31+/t34-,35-,36-,37+,43-,44-,45-,46+,47-,49+/m0/s1
InChI Key GPSIPJQQMCPLFC-ZOGHLDEHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H73N7O13
Molecular Weight 1064.20 g/mol
Exact Mass 1063.52663541 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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CHEBI:221105
DTXSID501334992
NS00114569
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-Hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-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
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-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-(2-phenylethyl)-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of MC-HphHty

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6064 60.64%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7180 71.80%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9039 90.39%
BSEP inhibitior + 0.8678 86.78%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.8543 85.43%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate + 0.5742 57.42%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition + 0.6789 67.89%
CYP2C9 inhibition - 0.7096 70.96%
CYP2C19 inhibition - 0.7024 70.24%
CYP2D6 inhibition - 0.8735 87.35%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.7782 77.82%
CYP inhibitory promiscuity - 0.5714 57.14%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7057 70.57%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8895 88.95%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7958 79.58%
Thyroid receptor binding + 0.6465 64.65%
Glucocorticoid receptor binding + 0.6789 67.89%
Aromatase binding + 0.5917 59.17%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9373 93.73%

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 99.84% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.69% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.37% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.84% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.34% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.72% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.16% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.30% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.36% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.95% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.64% 95.89%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 88.56% 95.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.11% 97.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.08% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.26% 97.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.43% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.29% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.10% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.90% 85.14%
CHEMBL233 P35372 Mu opioid receptor 82.51% 97.93%
CHEMBL1255126 O15151 Protein Mdm4 82.08% 90.20%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.29% 95.34%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.83% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.82% 97.14%

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 146684766
LOTUS LTS0177364
wikiData Q105015096