PlantaeDB Logo
Login Sign-up

12b-[5-[4-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

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

Top
Internal ID 30bc8e09-546e-49b1-809c-d8a9a561b40f
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name 12b-[5-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H56O17/c1-19-27(57-33-15-26(45)37(47)21(3)55-33)9-11-31(53-19)59-29-16-34(56-22(4)38(29)48)58-28-10-12-32(54-20(28)2)60-43-30(46)17-41(5,51)18-42(43,52)14-13-24-36(43)40(50)23-7-6-8-25(44)35(23)39(24)49/h6-8,13-14,19-22,26-29,31-34,37-38,44-45,47-48,51-52H,9-12,15-18H2,1-5H3
InChI Key DOBHYAQTLZTUTI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H56O17
Molecular Weight 844.90 g/mol
Exact Mass 844.35175031 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 12b-[5-[4-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,4a,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9159 91.59%
Caco-2 - 0.8694 86.94%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6603 66.03%
OATP2B1 inhibitior - 0.8662 86.62%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior - 0.2553 25.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6821 68.21%
BSEP inhibitior + 0.9594 95.94%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.7005 70.05%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition - 0.8874 88.74%
CYP2C9 inhibition - 0.8502 85.02%
CYP2C19 inhibition - 0.8609 86.09%
CYP2D6 inhibition - 0.9051 90.51%
CYP1A2 inhibition - 0.6782 67.82%
CYP2C8 inhibition + 0.4934 49.34%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5812 58.12%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.6014 60.14%
Skin corrosion - 0.9147 91.47%
Ames mutagenesis + 0.6846 68.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3765 37.65%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5675 56.75%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7190 71.90%
Acute Oral Toxicity (c) II 0.3042 30.42%
Estrogen receptor binding + 0.8219 82.19%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding + 0.5679 56.79%
Glucocorticoid receptor binding + 0.7580 75.80%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.7838 78.38%
Honey bee toxicity - 0.7741 77.41%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9881 98.81%

Targets

Top

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 98.15% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.21% 91.49%
CHEMBL2581 P07339 Cathepsin D 96.95% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 96.82% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.54% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.22% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.07% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.75% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.28% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.32% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.16% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.08% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.99% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.69% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.59% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.76% 96.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.52% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.46% 97.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.21% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 83.74% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.41% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.55% 99.15%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.43% 92.94%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.98% 93.10%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.60% 95.83%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.98% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.85% 83.00%

Plants that contains it

Top
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

Top
PubChem 162881261
LOTUS LTS0156950
wikiData Q103818569