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10-[3-Carboxy-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-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 63cc7d27-3b7b-4e32-b80f-ab65291d3dc7
Taxonomy Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name 10-[3-carboxy-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)37(56)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)38(57)28-18(4)30(44(63)64)24(12-22(28)48)65-46-41(60)42(36(55)26(14-50)67-46)68-45-40(59)39(58)35(54)25(13-49)66-45/h7-12,25-26,35-36,39-42,45-46,49-55,58-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)
InChI Key CWPSEWUMAYAMCN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H50O22
Molecular Weight 978.90 g/mol
Exact Mass 978.27937322 g/mol
Topological Polar Surface Area (TPSA) 366.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.70
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-Carboxy-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-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 - 0.6180 61.80%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5604 56.04%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9566 95.66%
P-glycoprotein inhibitior + 0.7409 74.09%
P-glycoprotein substrate - 0.5712 57.12%
CYP3A4 substrate + 0.6526 65.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.9125 91.25%
CYP2C19 inhibition - 0.9008 90.08%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.8165 81.65%
CYP2C8 inhibition + 0.6616 66.16%
CYP inhibitory promiscuity - 0.9145 91.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6428 64.28%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.8433 84.33%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis + 0.5415 54.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7254 72.54%
Micronuclear + 0.5233 52.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6251 62.51%
Acute Oral Toxicity (c) III 0.5867 58.67%
Estrogen receptor binding + 0.8001 80.01%
Androgen receptor binding + 0.6451 64.51%
Thyroid receptor binding + 0.5891 58.91%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.6525 65.25%
PPAR gamma + 0.7950 79.50%
Honey bee toxicity - 0.7909 79.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8869 88.69%

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 99.43% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.96% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.73% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.66% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.24% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.18% 99.15%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.18% 83.57%
CHEMBL3401 O75469 Pregnane X receptor 86.00% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.72% 94.42%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.05% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.14% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.86% 99.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.75% 95.64%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.54% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.41% 92.50%
CHEMBL3194 P02766 Transthyretin 82.77% 90.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.66% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.40% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.49% 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 56671611
LOTUS LTS0254064
wikiData Q104971451