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CID 139587423

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 d89ccf35-78a0-4b95-b9af-bfec9ab7dff0
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name 9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-4a-[(2R,4R,5R,6R)-5-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8,12b-dihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H51NO14/c1-16-11-27(43)39(49)31-22(35(47)30-21(36(31)48)8-7-20(34(30)46)26-13-24(41)32(44)17(2)50-26)9-10-38(39,15-16)54-29-12-23(40(5)6)37(19(4)52-29)53-28-14-25(42)33(45)18(3)51-28/h7-10,16-19,23-26,28-29,32-33,37,41-42,44-46,49H,11-15H2,1-6H3/t16?,17-,18-,19-,23-,24-,25-,26-,28-,29-,32-,33+,37+,38?,39?/m1/s1
InChI Key OQFYDADTTCKOPC-WEIQQEEISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H51NO14
Molecular Weight 757.80 g/mol
Exact Mass 757.33095530 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.00
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139587423

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9560 95.60%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4545 45.45%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8502 85.02%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9111 91.11%
P-glycoprotein inhibitior + 0.7266 72.66%
P-glycoprotein substrate + 0.8252 82.52%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.8154 81.54%
CYP2C9 inhibition - 0.8216 82.16%
CYP2C19 inhibition - 0.8203 82.03%
CYP2D6 inhibition - 0.8402 84.02%
CYP1A2 inhibition - 0.6700 67.00%
CYP2C8 inhibition + 0.4775 47.75%
CYP inhibitory promiscuity - 0.9058 90.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4531 45.31%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7615 76.15%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4225 42.25%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8557 85.57%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7614 76.14%
Acute Oral Toxicity (c) III 0.5094 50.94%
Estrogen receptor binding + 0.8491 84.91%
Androgen receptor binding + 0.7225 72.25%
Thyroid receptor binding + 0.5535 55.35%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding + 0.7273 72.73%
PPAR gamma + 0.7813 78.13%
Honey bee toxicity - 0.7279 72.79%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9757 97.57%

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 98.76% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.13% 91.49%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.73% 95.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.54% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.22% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.54% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.81% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.76% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.44% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 91.22% 97.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.15% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.72% 85.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.46% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.28% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.84% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 88.44% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.15% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.05% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.77% 93.04%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.29% 96.38%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.77% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.97% 95.83%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.88% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.49% 92.94%

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 139587423
LOTUS LTS0266508
wikiData Q77565723