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[D-Asp3]MC-HarAba

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 f5319272-6efc-4e6b-a721-90a8754f8329
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-8-[4-(diaminomethylideneamino)butyl]-15-ethyl-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/C47H70N10O12/c1-9-32-43(63)53-33(19-18-26(2)23-27(3)37(69-8)24-31-15-11-10-12-16-31)28(4)40(60)55-35(45(65)66)20-21-39(59)57(7)30(6)42(62)51-29(5)41(61)54-34(17-13-14-22-50-47(48)49)44(64)56-36(46(67)68)25-38(58)52-32/h10-12,15-16,18-19,23,27-29,32-37H,6,9,13-14,17,20-22,24-25H2,1-5,7-8H3,(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)/b19-18+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
InChI Key QGPGQAYAXHVIEF-VCTGLOHFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70N10O12
Molecular Weight 967.10 g/mol
Exact Mass 966.51746771 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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DTXSID701102389

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4694 46.94%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7228 72.28%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8057 80.57%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8690 86.90%
CYP3A4 substrate + 0.7364 73.64%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8886 88.86%
CYP2C9 inhibition - 0.7421 74.21%
CYP2C19 inhibition - 0.7575 75.75%
CYP2D6 inhibition - 0.8790 87.90%
CYP1A2 inhibition - 0.7236 72.36%
CYP2C8 inhibition + 0.7705 77.05%
CYP inhibitory promiscuity - 0.9487 94.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5990 59.90%
Eye corrosion - 0.9831 98.31%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7620 76.20%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6864 68.64%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7912 79.12%
Acute Oral Toxicity (c) I 0.4709 47.09%
Estrogen receptor binding + 0.7764 77.64%
Androgen receptor binding + 0.7312 73.12%
Thyroid receptor binding + 0.6160 61.60%
Glucocorticoid receptor binding + 0.6486 64.86%
Aromatase binding + 0.6405 64.05%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.6656 66.56%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9173 91.73%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.83% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.59% 96.09%
CHEMBL4072 P07858 Cathepsin B 95.97% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.38% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.13% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.10% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.99% 94.45%
CHEMBL3837 P07711 Cathepsin L 92.91% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.56% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.54% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.01% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.79% 97.09%
CHEMBL4644 P41968 Melanocortin receptor 3 85.29% 99.52%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.34% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.82% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.76% 93.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.41% 97.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.14% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.76% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.73% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.87% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.37% 99.23%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.15% 98.89%

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 146683861
LOTUS LTS0260586
wikiData Q105220513