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N-[6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl]-N-hydroxy-2-methoxyimino-3-methylpentanamide

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 0fd95b28-fdb0-4de9-a563-d7c7385ae7f4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name N-[6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl]-N-hydroxy-2-methoxyimino-3-methylpentanamide
SMILES (Canonical) CCC(C)CC1(C(=O)OC2=C(O1)C=CC(=C2)C3=C(C(=O)C(=C(C3=O)O)C4=CC=C(C=C4)O)O)N(C(=O)C(=NOC)C(C)CC)O
SMILES (Isomeric) CCC(C)CC1(C(=O)OC2=C(O1)C=CC(=C2)C3=C(C(=O)C(=C(C3=O)O)C4=CC=C(C=C4)O)O)N(C(=O)C(=NOC)C(C)CC)O
InChI InChI=1S/C32H34N2O11/c1-6-16(3)15-32(34(42)30(40)25(33-43-5)17(4)7-2)31(41)44-22-14-19(10-13-21(22)45-32)24-28(38)26(36)23(27(37)29(24)39)18-8-11-20(35)12-9-18/h8-14,16-17,35-36,39,42H,6-7,15H2,1-5H3
InChI Key LKOZTADJUQPEKD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34N2O11
Molecular Weight 622.60 g/mol
Exact Mass 622.21625990 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-[2,5-dihydroxy-4-(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-(2-methylbutyl)-3-oxo-1,4-benzodioxin-2-yl]-N-hydroxy-2-methoxyimino-3-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8890 88.90%
Caco-2 - 0.8373 83.73%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Plasma membrane 0.3754 37.54%
OATP2B1 inhibitior + 0.7116 71.16%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9361 93.61%
BSEP inhibitior + 0.9559 95.59%
P-glycoprotein inhibitior + 0.8046 80.46%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6656 66.56%
CYP2C9 substrate + 0.6114 61.14%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition + 0.6221 62.21%
CYP2C9 inhibition - 0.5261 52.61%
CYP2C19 inhibition - 0.5449 54.49%
CYP2D6 inhibition - 0.8766 87.66%
CYP1A2 inhibition - 0.7398 73.98%
CYP2C8 inhibition + 0.7871 78.71%
CYP inhibitory promiscuity + 0.5548 55.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5063 50.63%
Eye corrosion - 0.9800 98.00%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.7696 76.96%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6649 66.49%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6128 61.28%
skin sensitisation - 0.8430 84.30%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6934 69.34%
Acute Oral Toxicity (c) III 0.5940 59.40%
Estrogen receptor binding + 0.8443 84.43%
Androgen receptor binding + 0.8351 83.51%
Thyroid receptor binding + 0.6280 62.80%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.7240 72.40%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.7738 77.38%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9840 98.40%

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 98.83% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.01% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.77% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.60% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.62% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.26% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 88.05% 94.73%
CHEMBL242 Q92731 Estrogen receptor beta 87.31% 98.35%
CHEMBL4208 P20618 Proteasome component C5 86.16% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.96% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.42% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.29% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.11% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.57% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.25% 99.15%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.94% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.25% 91.19%

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.
Harrisonia perforata

Cross-Links

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PubChem 162816730
LOTUS LTS0268732
wikiData Q104919988