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[D-Asp3]MC-RHar

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 434eedf4-1c6d-4892-bc74-fd68c3370fc1
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-8-[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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1
InChI Key PNAKPAPXVBSBCP-ZFXYJWGJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C49H75N13O12
Molecular Weight 1038.20 g/mol
Exact Mass 1037.56581488 g/mol
Topological Polar Surface Area (TPSA) 408.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -1.23
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 18

Synonyms

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(D-Asp3)MC-RHar
(5R,8S,11R,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-8-[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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,15S,18S,19S,22R)-15-(4-(diaminomethylideneamino)butyl)-8-(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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,15S,18S,19S,22R)-15-(4-Carbamimidamidobutyl)-8-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
(5R,8S,11R,15S,18S,19S,22R)-15-(4-Carbamimidamidobutyl)-8-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate
RefChem:69914
CHEBI:213962
DTXSID701047539
NS00114558

2D Structure

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2D Structure of [D-Asp3]MC-RHar

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6686 66.86%
Caco-2 - 0.8638 86.38%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7407 74.07%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8134 81.34%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8997 89.97%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate + 0.8675 86.75%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8958 89.58%
CYP2C9 inhibition - 0.7438 74.38%
CYP2C19 inhibition - 0.7763 77.63%
CYP2D6 inhibition - 0.8928 89.28%
CYP1A2 inhibition - 0.7383 73.83%
CYP2C8 inhibition + 0.7537 75.37%
CYP inhibitory promiscuity - 0.9633 96.33%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5871 58.71%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9220 92.20%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6686 66.86%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7051 70.51%
Acute Oral Toxicity (c) I 0.4887 48.87%
Estrogen receptor binding + 0.7148 71.48%
Androgen receptor binding + 0.7308 73.08%
Thyroid receptor binding + 0.6442 64.42%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.7636 76.36%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8594 85.94%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.94% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.54% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.22% 95.56%
CHEMBL3837 P07711 Cathepsin L 95.38% 96.61%
CHEMBL4072 P07858 Cathepsin B 95.35% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.61% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.27% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.25% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.09% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.77% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.58% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.19% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.51% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.82% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.94% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.52% 90.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.66% 97.33%
CHEMBL1255126 O15151 Protein Mdm4 84.34% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.24% 93.00%
CHEMBL4644 P41968 Melanocortin receptor 3 84.23% 99.52%
CHEMBL2535 P11166 Glucose transporter 83.01% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.61% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.47% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.58% 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 146683807
LOTUS LTS0240663
wikiData Q105211847