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2-(1-carboxy-4-methoxy-4-oxobutyl)-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 f96ec996-5ee9-426c-85ef-ab383b6e3dd5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives
IUPAC Name 2-(1-carboxy-4-methoxy-4-oxobutyl)-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/C32H45NO10/c1-17-25(42-7)24(29(38)39)18-15-33(19(28(36)37)9-10-22(34)41-6)27(35)23(18)26(17)43-16-21-31(4)13-8-12-30(2,3)20(31)11-14-32(21,5)40/h19-21,40H,8-16H2,1-7H3,(H,36,37)(H,38,39)
InChI Key PALBPVRMTKSGLH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H45NO10
Molecular Weight 603.70 g/mol
Exact Mass 603.30434663 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(1-carboxy-4-methoxy-4-oxobutyl)-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 - 0.7704 77.04%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7629 76.29%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8002 80.02%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9304 93.04%
P-glycoprotein inhibitior + 0.7070 70.70%
P-glycoprotein substrate + 0.5378 53.78%
CYP3A4 substrate + 0.7091 70.91%
CYP2C9 substrate - 0.5786 57.86%
CYP2D6 substrate - 0.8783 87.83%
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 + 0.6550 65.50%
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 - 0.9071 90.71%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6933 69.33%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6726 67.26%
skin sensitisation - 0.9025 90.25%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8472 84.72%
Acute Oral Toxicity (c) III 0.6245 62.45%
Estrogen receptor binding + 0.7217 72.17%
Androgen receptor binding + 0.6448 64.48%
Thyroid receptor binding - 0.5274 52.74%
Glucocorticoid receptor binding + 0.7743 77.43%
Aromatase binding + 0.7331 73.31%
PPAR gamma + 0.6461 64.61%
Honey bee toxicity - 0.7798 77.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.81% 95.17%
CHEMBL4302 P08183 P-glycoprotein 1 99.10% 92.98%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.50% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.47% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.98% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.87% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.61% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 95.03% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.22% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.99% 96.47%
CHEMBL2581 P07339 Cathepsin D 90.76% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.70% 85.14%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.43% 95.34%
CHEMBL340 P08684 Cytochrome P450 3A4 88.84% 91.19%
CHEMBL1871 P10275 Androgen Receptor 87.51% 96.43%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.20% 94.50%
CHEMBL5255 O00206 Toll-like receptor 4 85.85% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.75% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.61% 99.23%
CHEMBL2535 P11166 Glucose transporter 84.54% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.53% 91.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.52% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.38% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.15% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.45% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.15% 95.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.06% 82.38%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.56% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162913362
LOTUS LTS0027979
wikiData Q104194151