PlantaeDB Logo
Login Sign-up

MC-AHar

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 30088176-9222-47ac-81d3-e3d10a80acb5
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,8,12,19-pentamethyl-2-methylidene-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)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)C(=O)O)C)CCCCN=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@H]([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(=O)O)C)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C47H70N10O12/c1-25(23-26(2)36(69-9)24-32-15-11-10-12-16-32)18-19-33-27(3)39(59)55-35(45(65)66)20-21-37(58)57(8)31(7)43(63)52-29(5)41(61)51-30(6)42(62)56-38(46(67)68)28(4)40(60)54-34(44(64)53-33)17-13-14-22-50-47(48)49/h10-12,15-16,18-19,23,26-30,33-36,38H,7,13-14,17,20-22,24H2,1-6,8-9H3,(H,51,61)(H,52,63)(H,53,64)(H,54,60)(H,55,59)(H,56,62)(H,65,66)(H,67,68)(H4,48,49,50)/b19-18+,25-23+/t26-,27-,28-,29+,30-,33-,34-,35+,36-,38+/m0/s1
InChI Key BMWJSAZEZUBFNG-HQXMUDDSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
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) -0.02
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 14

Synonyms

Top
DTXSID001046730
NS00114413

2D Structure

Top
2D Structure of MC-AHar

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7021 70.21%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6995 69.95%
OATP2B1 inhibitior - 0.8533 85.33%
OATP1B1 inhibitior + 0.8214 82.14%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8298 82.98%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8581 85.81%
CYP3A4 substrate + 0.7339 73.39%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8944 89.44%
CYP2C9 inhibition - 0.7571 75.71%
CYP2C19 inhibition - 0.7677 76.77%
CYP2D6 inhibition - 0.8867 88.67%
CYP1A2 inhibition - 0.7394 73.94%
CYP2C8 inhibition + 0.7492 74.92%
CYP inhibitory promiscuity - 0.9559 95.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6028 60.28%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.9226 92.26%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7034 70.34%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5889 58.89%
skin sensitisation - 0.8347 83.47%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7600 76.00%
Acute Oral Toxicity (c) I 0.6168 61.68%
Estrogen receptor binding + 0.7725 77.25%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6290 62.90%
Glucocorticoid receptor binding + 0.6376 63.76%
Aromatase binding + 0.6324 63.24%
PPAR gamma + 0.7872 78.72%
Honey bee toxicity - 0.6843 68.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8187 81.87%

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 99.97% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.84% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.17% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.70% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.03% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.45% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.42% 99.17%
CHEMBL3837 P07711 Cathepsin L 90.99% 96.61%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.85% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.72% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.17% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.21% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.54% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.46% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.74% 97.33%
CHEMBL4644 P41968 Melanocortin receptor 3 83.44% 99.52%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.35% 96.47%
CHEMBL1255126 O15151 Protein Mdm4 81.93% 90.20%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.76% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.42% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 80.27% 91.49%

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 155801660
LOTUS LTS0089390
wikiData Q104246572