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2-[3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]pentanedioic 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 476ca6ff-1f40-4baf-967f-bfe8851c85ae
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-[3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinolin-7-yl]pentanedioic acid
SMILES (Canonical) CCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)C(CCC(=O)O)C(=O)O)C=CC
SMILES (Isomeric) CCCCCC(=O)C1=C2C=C3C=C(N(C=C3C(=O)C2(OC1=O)C)C(CCC(=O)O)C(=O)O)/C=C/C
InChI InChI=1S/C26H29NO8/c1-4-6-7-9-20(28)22-18-13-15-12-16(8-5-2)27(19(24(32)33)10-11-21(29)30)14-17(15)23(31)26(18,3)35-25(22)34/h5,8,12-14,19H,4,6-7,9-11H2,1-3H3,(H,29,30)(H,32,33)/b8-5+
InChI Key XBUWNEMZEWOHAM-VMPITWQZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H29NO8
Molecular Weight 483.50 g/mol
Exact Mass 483.18931688 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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2-[3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]pentanedioic acid

2D Structure

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2D Structure of 2-[3-hexanoyl-9a-methyl-2,9-dioxo-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinolin-7-yl]pentanedioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9428 94.28%
Caco-2 - 0.7030 70.30%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4815 48.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7416 74.16%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7544 75.44%
BSEP inhibitior + 0.9620 96.20%
P-glycoprotein inhibitior + 0.7253 72.53%
P-glycoprotein substrate + 0.5745 57.45%
CYP3A4 substrate + 0.6479 64.79%
CYP2C9 substrate + 0.5904 59.04%
CYP2D6 substrate - 0.8983 89.83%
CYP3A4 inhibition - 0.6432 64.32%
CYP2C9 inhibition - 0.8577 85.77%
CYP2C19 inhibition - 0.8242 82.42%
CYP2D6 inhibition - 0.8544 85.44%
CYP1A2 inhibition - 0.6324 63.24%
CYP2C8 inhibition + 0.5449 54.49%
CYP inhibitory promiscuity - 0.7287 72.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Danger 0.4903 49.03%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9456 94.56%
Skin irritation - 0.6855 68.55%
Skin corrosion - 0.9064 90.64%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7226 72.26%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5824 58.24%
skin sensitisation - 0.8511 85.11%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8384 83.84%
Acute Oral Toxicity (c) III 0.5180 51.80%
Estrogen receptor binding + 0.7431 74.31%
Androgen receptor binding + 0.7328 73.28%
Thyroid receptor binding - 0.5164 51.64%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.5276 52.76%
Honey bee toxicity - 0.8929 89.29%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9188 91.88%

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 99.43% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.63% 95.17%
CHEMBL230 P35354 Cyclooxygenase-2 97.32% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.15% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 94.83% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.49% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.55% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.36% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.89% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.70% 95.56%
CHEMBL1907 P15144 Aminopeptidase N 87.29% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.42% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.56% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.54% 96.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.52% 82.38%
CHEMBL3401 O75469 Pregnane X receptor 81.38% 94.73%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.00% 97.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.94% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.55% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.34% 94.62%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.12% 80.00%

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 139585600
LOTUS LTS0255779
wikiData Q77483238