PlantaeDB Logo
Login Sign-up

MC-YAba

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

Top
Internal ID 375d397c-a99b-4da9-8f66-7a94c577e579
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-8-[(4-hydroxyphenyl)methyl]-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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H67N7O13/c1-10-36-47(64)53-37(21-16-27(2)24-28(3)40(70-9)26-33-14-12-11-13-15-33)29(4)43(60)54-38(49(66)67)22-23-41(59)57(8)32(7)46(63)51-31(6)45(62)55-39(25-34-17-19-35(58)20-18-34)48(65)56-42(50(68)69)30(5)44(61)52-36/h11-21,24,28-31,36-40,42,58H,7,10,22-23,25-26H2,1-6,8-9H3,(H,51,63)(H,52,61)(H,53,64)(H,54,60)(H,55,62)(H,56,65)(H,66,67)(H,68,69)/b21-16+,27-24+/t28-,29-,30-,31+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key YKLLLBNAMZGEMS-BIOYDOLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H67N7O13
Molecular Weight 974.10 g/mol
Exact Mass 973.47968522 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of MC-YAba

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5570 55.70%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7073 70.73%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9039 90.39%
BSEP inhibitior + 0.9133 91.33%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate + 0.8479 84.79%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate + 0.5742 57.42%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition + 0.7056 70.56%
CYP2C9 inhibition - 0.6944 69.44%
CYP2C19 inhibition - 0.6815 68.15%
CYP2D6 inhibition - 0.8581 85.81%
CYP1A2 inhibition - 0.7943 79.43%
CYP2C8 inhibition + 0.7882 78.82%
CYP inhibitory promiscuity - 0.5367 53.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5826 58.26%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9023 90.23%
Skin irritation - 0.7785 77.85%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6743 67.43%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5139 51.39%
skin sensitisation - 0.8679 86.79%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8824 88.24%
Acute Oral Toxicity (c) III 0.6116 61.16%
Estrogen receptor binding + 0.7841 78.41%
Androgen receptor binding + 0.7640 76.40%
Thyroid receptor binding + 0.6333 63.33%
Glucocorticoid receptor binding + 0.6673 66.73%
Aromatase binding + 0.5790 57.90%
PPAR gamma + 0.7802 78.02%
Honey bee toxicity - 0.6819 68.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9533 95.33%

Targets

Top

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 99.92% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.56% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.74% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.94% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.19% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.01% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.46% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.42% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.53% 97.64%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.32% 90.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.12% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.58% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.25% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.16% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.04% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.84% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.99% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.53% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.37% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.10% 92.67%
CHEMBL1937 Q92769 Histone deacetylase 2 82.07% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.78% 90.71%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.13% 93.10%
CHEMBL1951 P21397 Monoamine oxidase A 80.98% 91.49%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.17% 100.00%

Plants that contains it

Top
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

Top
PubChem 146684754
LOTUS LTS0027548
wikiData Q104246581