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MC-FAba

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 910894b2-5650-403b-a1db-5d7604302e62
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-ethyl-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) CCC1C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(C(=O)N1)C)C(=O)O)CC2=CC=CC=C2)C)C)C(=O)O)C)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
SMILES (Isomeric) CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC2=CC=CC=C2)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C50H67N7O12/c1-10-36-47(63)53-37(22-21-28(2)25-29(3)40(69-9)27-35-19-15-12-16-20-35)30(4)43(59)54-38(49(65)66)23-24-41(58)57(8)33(7)46(62)51-32(6)45(61)55-39(26-34-17-13-11-14-18-34)48(64)56-42(50(67)68)31(5)44(60)52-36/h11-22,25,29-32,36-40,42H,7,10,23-24,26-27H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,59)(H,55,61)(H,56,64)(H,65,66)(H,67,68)/b22-21+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChI Key ODVYEKWJJWPDCB-PMAKFENQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H67N7O12
Molecular Weight 958.10 g/mol
Exact Mass 957.48477060 g/mol
Topological Polar Surface Area (TPSA) 279.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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DTXSID501047276

2D Structure

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2D Structure of MC-FAba

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5101 51.01%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6856 68.56%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8307 83.07%
OATP1B3 inhibitior + 0.9051 90.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9289 92.89%
BSEP inhibitior + 0.9039 90.39%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.8242 82.42%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate + 0.5710 57.10%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.6988 69.88%
CYP2C9 inhibition - 0.6935 69.35%
CYP2C19 inhibition - 0.6931 69.31%
CYP2D6 inhibition - 0.8671 86.71%
CYP1A2 inhibition - 0.7936 79.36%
CYP2C8 inhibition + 0.7265 72.65%
CYP inhibitory promiscuity - 0.5900 59.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5914 59.14%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7776 77.76%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6791 67.91%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5514 55.14%
skin sensitisation - 0.8683 86.83%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8736 87.36%
Acute Oral Toxicity (c) III 0.5918 59.18%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.7443 74.43%
Thyroid receptor binding + 0.6273 62.73%
Glucocorticoid receptor binding + 0.6705 67.05%
Aromatase binding + 0.5740 57.40%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.7031 70.31%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9346 93.46%

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 99.89% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL4072 P07858 Cathepsin B 95.61% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.15% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.77% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.60% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.13% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.60% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.15% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.34% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 85.69% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.45% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.25% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.19% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.26% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.36% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.88% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.02% 96.47%

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 146683816
LOTUS LTS0067849
wikiData Q104246568