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[(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(4-methylpentanoylamino)propanoate

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 b5754bfa-72a3-4b44-b34d-a6ab2ef1e246
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(4-methylpentanoylamino)propanoate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C=C(C2=O)CCC=C(C1O)C)OC)OC(=O)C(C)NC(=O)CCC(C)C
SMILES (Isomeric) C[C@@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(/[C@@H]1O)\C)OC)OC(=O)[C@@H](C)NC(=O)CCC(C)C
InChI InChI=1S/C35H48N2O8/c1-22(2)17-18-31(39)36-25(5)35(43)45-30-16-11-9-7-8-10-15-28(44-6)21-32(40)37-29-20-27(38)19-26(34(29)42)14-12-13-23(3)33(41)24(30)4/h7-11,13,15,19-20,22,24-25,28,30,33,41H,12,14,16-18,21H2,1-6H3,(H,36,39)(H,37,40)/b8-7+,11-9+,15-10+,23-13+/t24-,25-,28+,30+,33+/m1/s1
InChI Key GIOYWSPCNLCBQG-KUHNKQNDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H48N2O8
Molecular Weight 624.80 g/mol
Exact Mass 624.34106649 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5R,6E,8E,10E,13S,14S,15R,16E)-15-hydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] (2R)-2-(4-methylpentanoylamino)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9312 93.12%
Caco-2 - 0.7992 79.92%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7402 74.02%
OATP2B1 inhibitior + 0.5810 58.10%
OATP1B1 inhibitior + 0.8294 82.94%
OATP1B3 inhibitior + 0.9202 92.02%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.8397 83.97%
P-glycoprotein substrate + 0.8051 80.51%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.8040 80.40%
CYP2C9 inhibition - 0.8002 80.02%
CYP2C19 inhibition - 0.8100 81.00%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.8754 87.54%
CYP2C8 inhibition + 0.6294 62.94%
CYP inhibitory promiscuity - 0.8529 85.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5765 57.65%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7628 76.28%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7612 76.12%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8671 86.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6690 66.90%
Acute Oral Toxicity (c) III 0.6362 63.62%
Estrogen receptor binding + 0.7877 78.77%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding + 0.5374 53.74%
Glucocorticoid receptor binding + 0.7603 76.03%
Aromatase binding + 0.5194 51.94%
PPAR gamma + 0.7512 75.12%
Honey bee toxicity - 0.6711 67.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.3667 36.67%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.54% 89.63%
CHEMBL2581 P07339 Cathepsin D 99.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.71% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.55% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.60% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.39% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.94% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 90.17% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.93% 97.25%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.93% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.37% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.03% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.79% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.96% 85.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.61% 94.66%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.02% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.93% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.90% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.24% 90.08%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.76% 97.21%

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.
Marila laxiflora

Cross-Links

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PubChem 163188006
LOTUS LTS0141293
wikiData Q105117606