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[D-Asp(3)]MC-M(O2)R

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 ce26e47d-f8e0-463b-aa16-241544641db1
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-8-(2-methylsulfonylethyl)-3,6,9,13,16,20,25-heptaoxo-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)CCS(=O)(=O)C)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)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)CCS(=O)(=O)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C47H70N10O14S/c1-26(23-27(2)37(71-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-72(8,69)70)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChI Key OKBMXOMXWWVSNC-QTDAUVDESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H70N10O14S
Molecular Weight 1031.20 g/mol
Exact Mass 1030.47936812 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.24
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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[D-Asp3]MC-M(O2)R
DTXSID401047461

2D Structure

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2D Structure of [D-Asp(3)]MC-M(O2)R

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5865 58.65%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4569 45.69%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9325 93.25%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8671 86.71%
CYP3A4 substrate + 0.7402 74.02%
CYP2C9 substrate + 0.7717 77.17%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.9008 90.08%
CYP2C9 inhibition - 0.7269 72.69%
CYP2C19 inhibition - 0.7125 71.25%
CYP2D6 inhibition - 0.8637 86.37%
CYP1A2 inhibition - 0.7355 73.55%
CYP2C8 inhibition + 0.7681 76.81%
CYP inhibitory promiscuity - 0.9804 98.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6500 65.00%
Carcinogenicity (trinary) Non-required 0.5839 58.39%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.7573 75.73%
Skin corrosion - 0.9126 91.26%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8216 82.16%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6188 61.88%
Acute Oral Toxicity (c) III 0.5309 53.09%
Estrogen receptor binding + 0.7536 75.36%
Androgen receptor binding + 0.7269 72.69%
Thyroid receptor binding + 0.6469 64.69%
Glucocorticoid receptor binding + 0.6336 63.36%
Aromatase binding + 0.6751 67.51%
PPAR gamma + 0.7855 78.55%
Honey bee toxicity - 0.6726 67.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9245 92.45%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.95% 95.56%
CHEMBL3837 P07711 Cathepsin L 96.38% 96.61%
CHEMBL4072 P07858 Cathepsin B 93.88% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.71% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.87% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.67% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.45% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.02% 82.69%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.60% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.01% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.93% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.76% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.69% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.94% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.46% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.30% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.68% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.32% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.78% 97.14%
CHEMBL4644 P41968 Melanocortin receptor 3 81.79% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.33% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 81.24% 90.20%
CHEMBL226 P30542 Adenosine A1 receptor 80.70% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 80.15% 98.59%

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 146684784
LOTUS LTS0065794
wikiData Q105193451