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MC-OiaAba

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 0d466ad9-f041-48aa-84d3-09fcf7680a4b
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-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-8-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H68N8O13/c1-10-36-49(67)55-37(21-20-27(2)24-28(3)41(73-9)25-33-16-12-11-13-17-33)29(4)44(62)57-39(51(69)70)22-23-42(61)60(8)32(7)47(65)53-31(6)46(64)58-40(26-35-34-18-14-15-19-38(34)56-48(35)66)50(68)59-43(52(71)72)30(5)45(63)54-36/h11-21,24,28-31,35-37,39-41,43H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,62)(H,58,64)(H,59,68)(H,69,70)(H,71,72)/b21-20+,27-24+/t28-,29-,30-,31+,35?,36-,37-,39+,40-,41-,43+/m0/s1
InChI Key RMLFSXGWVPECCA-NNOGGRAWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C52H68N8O13
Molecular Weight 1013.10 g/mol
Exact Mass 1012.49058425 g/mol
Topological Polar Surface Area (TPSA) 308.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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CHEBI:214064
DTXSID901333839
NS00114496
(5R,8S,11R,12S,15S,18S,19S,22R)-15-Ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-[(2-oxo-2,3-dihydro-1H-indol-3-yl)methyl]-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
(5R,8S,11R,12S,15S,18S,19S,22R)-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-8-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid

2D Structure

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2D Structure of MC-OiaAba

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7445 74.45%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6158 61.58%
OATP2B1 inhibitior - 0.5765 57.65%
OATP1B1 inhibitior + 0.8087 80.87%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8789 87.89%
BSEP inhibitior + 0.9368 93.68%
P-glycoprotein inhibitior + 0.7486 74.86%
P-glycoprotein substrate + 0.8311 83.11%
CYP3A4 substrate + 0.7452 74.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition + 0.6420 64.20%
CYP2C9 inhibition - 0.6599 65.99%
CYP2C19 inhibition - 0.6857 68.57%
CYP2D6 inhibition - 0.8395 83.95%
CYP1A2 inhibition - 0.6876 68.76%
CYP2C8 inhibition + 0.7758 77.58%
CYP inhibitory promiscuity + 0.5910 59.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5505 55.05%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7770 77.70%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7342 73.42%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5764 57.64%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8772 87.72%
Acute Oral Toxicity (c) III 0.6142 61.42%
Estrogen receptor binding + 0.7824 78.24%
Androgen receptor binding + 0.7831 78.31%
Thyroid receptor binding + 0.6287 62.87%
Glucocorticoid receptor binding + 0.6720 67.20%
Aromatase binding + 0.6166 61.66%
PPAR gamma + 0.7811 78.11%
Honey bee toxicity - 0.6476 64.76%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9771 97.71%

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
CHEMBL2581 P07339 Cathepsin D 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.13% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.22% 83.82%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.83% 91.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.61% 85.14%
CHEMBL4072 P07858 Cathepsin B 95.44% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.29% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.69% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 92.45% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.39% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.13% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.81% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.64% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.83% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.19% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 82.93% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.89% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.29% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.22% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.97% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.67% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.55% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.30% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.26% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.16% 90.71%

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 146683824
LOTUS LTS0150748
wikiData Q104246621