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[D-Asp3,ADMAdda5]MC-VR

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 1cc6cc83-6305-42db-b55f-1818525e250d
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)C(C)C)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)C(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI InChI=1S/C48H70N10O13/c1-25(2)40-45(66)56-36(47(69)70)24-38(60)53-34(16-13-21-51-48(49)50)44(65)54-33(18-17-26(3)22-27(4)37(71-31(8)59)23-32-14-11-10-12-15-32)28(5)41(62)55-35(46(67)68)19-20-39(61)58(9)30(7)43(64)52-29(6)42(63)57-40/h10-12,14-15,17-18,22,25,27-29,33-37,40H,7,13,16,19-21,23-24H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,67,68)(H,69,70)(H4,49,50,51)/b18-17+,26-22+/t27-,28-,29+,33-,34-,35+,36+,37-,40-/m0/s1
InChI Key HISFNJANPCSYHI-VVVSBFLZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H70N10O13
Molecular Weight 995.10 g/mol
Exact Mass 994.51238233 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

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[D-Asp(3),ADMAdda5]MC-VR
CHEBI:220810
NS00114448
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of [D-Asp3,ADMAdda5]MC-VR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5333 53.33%
Caco-2 - 0.8635 86.35%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7074 70.74%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.8144 81.44%
OATP1B3 inhibitior + 0.9219 92.19%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9101 91.01%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.8638 86.38%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate - 0.6215 62.15%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8624 86.24%
CYP2C9 inhibition - 0.7375 73.75%
CYP2C19 inhibition - 0.7254 72.54%
CYP2D6 inhibition - 0.8832 88.32%
CYP1A2 inhibition - 0.7524 75.24%
CYP2C8 inhibition + 0.7807 78.07%
CYP inhibitory promiscuity - 0.9400 94.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6022 60.22%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7510 75.10%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.8317 83.17%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7163 71.63%
Acute Oral Toxicity (c) I 0.6795 67.95%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.7283 72.83%
Thyroid receptor binding + 0.6466 64.66%
Glucocorticoid receptor binding + 0.6495 64.95%
Aromatase binding + 0.6550 65.50%
PPAR gamma + 0.7843 78.43%
Honey bee toxicity - 0.6716 67.16%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8429 84.29%

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 99.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.66% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.45% 96.09%
CHEMBL3837 P07711 Cathepsin L 97.80% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.67% 95.56%
CHEMBL4072 P07858 Cathepsin B 96.22% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.17% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.27% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.70% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.80% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.24% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.17% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.23% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.67% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.29% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 87.74% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.82% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.18% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.48% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.07% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.74% 82.69%

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 146684721
LOTUS LTS0141133
wikiData Q105028989