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10-[3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-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 991c8b44-0710-4080-9065-2826f83cb1d4
Taxonomy Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name 10-[3-carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
SMILES (Canonical) CC1=C(C2=C(C=C1)C(C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OOC4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)OC7C(C(C(C(O7)CO)O)O)O)C(=O)O)C)C)O
SMILES (Isomeric) CC1=C(C2=C(C=C1)C(C3=CC(=C(C(=C3C2=O)C)C(=O)O)O)(C)OOC4(C5=C(C(=C(C=C5)C)O)C(=O)C6=C(C(=C(C=C64)OC7C(C(C(C(O7)CO)O)O)O)C(=O)O)C)C)O
InChI InChI=1S/C42H40O17/c1-14-7-9-18-29(31(14)45)34(48)25-16(3)27(38(52)53)22(44)11-20(25)41(18,5)58-59-42(6)19-10-8-15(2)32(46)30(19)35(49)26-17(4)28(39(54)55)23(12-21(26)42)56-40-37(51)36(50)33(47)24(13-43)57-40/h7-12,24,33,36-37,40,43-47,50-51H,13H2,1-6H3,(H,52,53)(H,54,55)
InChI Key JQXRWMLDLWYXKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H40O17
Molecular Weight 816.80 g/mol
Exact Mass 816.22654980 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 2.88
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-Carboxy-5-hydroxy-4,6,9-trimethyl-10-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-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 - 0.4856 48.56%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5775 57.75%
OATP2B1 inhibitior - 0.6954 69.54%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9801 98.01%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate - 0.6810 68.10%
CYP3A4 substrate + 0.6254 62.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.8690 86.90%
CYP2C9 inhibition - 0.9088 90.88%
CYP2C19 inhibition - 0.9076 90.76%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.6180 61.80%
CYP2C8 inhibition + 0.6289 62.89%
CYP inhibitory promiscuity - 0.8986 89.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6756 67.56%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.8330 83.30%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis + 0.5815 58.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7744 77.44%
Micronuclear + 0.5333 53.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9052 90.52%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5843 58.43%
Acute Oral Toxicity (c) III 0.5794 57.94%
Estrogen receptor binding + 0.8059 80.59%
Androgen receptor binding + 0.6346 63.46%
Thyroid receptor binding + 0.5760 57.60%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding + 0.6535 65.35%
PPAR gamma + 0.7503 75.03%
Honey bee toxicity - 0.8368 83.68%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9203 92.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.66% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.15% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.06% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.43% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 87.88% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 86.53% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.89% 94.00%
CHEMBL3194 P02766 Transthyretin 83.87% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.71% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.62% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.75% 94.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.42% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.57% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.18% 96.90%

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 56656674
LOTUS LTS0063052
wikiData Q104169792