1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Details

Top
Internal ID 0d79b409-1a6f-4bd8-b190-f386ae88d31b
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
SMILES (Canonical) C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O
SMILES (Isomeric) C1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O
InChI InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20-,21-,22+,23-,24-,25-,26-/m1/s1
InChI Key NVKNRXOMCYTFJF-DSYBCXSHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H28O14
Molecular Weight 564.50 g/mol
Exact Mass 564.14790556 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP -2.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.17% 91.49%
CHEMBL226 P30542 Adenosine A1 receptor 96.34% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.23% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.05% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.01% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.36% 95.83%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.70% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 86.89% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.94% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.63% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.39% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.59% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.38% 99.15%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.76% 82.69%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.51% 96.00%
CHEMBL220 P22303 Acetylcholinesterase 83.13% 94.45%
CHEMBL2535 P11166 Glucose transporter 82.42% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.10% 96.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.16% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.16% 95.89%

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.
Ophiorrhiza hayatana
Rubia tinctorum
Rubia wallichiana
Rubia yunnanensis

Cross-Links

Top
PubChem 162962165
LOTUS LTS0082965
wikiData Q105186278