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2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid

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 6aa8894d-7685-408e-a4a1-edb50ab2d5e5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H47NO8/c1-17(2)14-20(28(35)36)33-15-19-23(27(33)34)26(18(3)25(40-8)24(19)29(37)38)41-16-22-31(6)12-9-11-30(4,5)21(31)10-13-32(22,7)39/h17,20-22,39H,9-16H2,1-8H3,(H,35,36)(H,37,38)
InChI Key CIYABSMLBRKZJF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H47NO8
Molecular Weight 573.70 g/mol
Exact Mass 573.33016746 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.53
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(1-carboxy-3-methylbutyl)-7-[(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9268 92.68%
Caco-2 - 0.7398 73.98%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7629 76.29%
OATP2B1 inhibitior - 0.5692 56.92%
OATP1B1 inhibitior + 0.8182 81.82%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8947 89.47%
P-glycoprotein inhibitior + 0.6776 67.76%
P-glycoprotein substrate + 0.5114 51.14%
CYP3A4 substrate + 0.6947 69.47%
CYP2C9 substrate - 0.5979 59.79%
CYP2D6 substrate - 0.8787 87.87%
CYP3A4 inhibition + 0.5607 56.07%
CYP2C9 inhibition - 0.7172 71.72%
CYP2C19 inhibition - 0.6011 60.11%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.9165 91.65%
CYP2C8 inhibition + 0.6616 66.16%
CYP inhibitory promiscuity - 0.6368 63.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5608 56.08%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7092 70.92%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8810 88.10%
Acute Oral Toxicity (c) III 0.6245 62.45%
Estrogen receptor binding + 0.7636 76.36%
Androgen receptor binding + 0.6504 65.04%
Thyroid receptor binding + 0.5170 51.70%
Glucocorticoid receptor binding + 0.8413 84.13%
Aromatase binding + 0.7674 76.74%
PPAR gamma + 0.6434 64.34%
Honey bee toxicity - 0.7966 79.66%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9514 95.14%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.11% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.06% 95.17%
CHEMBL4302 P08183 P-glycoprotein 1 98.74% 92.98%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.16% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.40% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.15% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.97% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.00% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.39% 96.47%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.76% 95.34%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.71% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.54% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.07% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 85.34% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.70% 85.14%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.55% 95.69%
CHEMBL2535 P11166 Glucose transporter 84.24% 98.75%
CHEMBL5255 O00206 Toll-like receptor 4 84.07% 92.50%
CHEMBL1871 P10275 Androgen Receptor 84.03% 96.43%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.58% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.55% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.43% 99.18%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.37% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 81.58% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.50% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.40% 90.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.36% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.22% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.16% 82.38%

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 163095418
LOTUS LTS0275505
wikiData Q103817771