(9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

Details

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Internal ID 2dcd93f4-54a5-49a2-8bf0-aa085a905309
Taxonomy Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
IUPAC Name (9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
SMILES (Canonical) C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
SMILES (Isomeric) C1=CC2=C(C(=C1)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@H]2[C@H]5C6=C(C(=CC=C6)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
InChI InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25+,26+,31-,32-,35+,36+,37-,38-,41+,42+/m1/s1
InChI Key IPQVTOJGNYVQEO-VXPQBQTMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H38O20
Molecular Weight 862.70 g/mol
Exact Mass 862.19564360 g/mol
Topological Polar Surface Area (TPSA) 348.00 Ų
XlogP 1.20

Synonyms

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SpecPlus_000129
KBioSS_002426
DivK1c_006225
SCHEMBL15216902
KBio1_001169
KBio2_002420
KBio2_004988
KBio2_007556
CCG-214771

2D Structure

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2D Structure of (9S)-9-[(9S)-2-carboxy-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 707.9 nM
Potency
via Super-PRED
CHEMBL1287622 Q9Y468 Lethal(3)malignant brain tumor-like protein 1 158.5 nM
158.5 nM
112.2 nM
Potency
Potency
Potency
via Super-PRED
via Super-PRED
via Super-PRED
CHEMBL1293294 P51151 Ras-related protein Rab-9A 316.2 nM
Potency
via Super-PRED
CHEMBL1075138 Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 125.9 nM
100 nM
Potency
Potency
via Super-PRED
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL220 P22303 Acetylcholinesterase 97.27% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.89% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.40% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.29% 86.33%
CHEMBL3194 P02766 Transthyretin 89.11% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.90% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.47% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.45% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.07% 96.09%
CHEMBL1811 P34995 Prostanoid EP1 receptor 82.29% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.90% 96.21%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.15% 89.67%

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.
Senna alexandrina

Cross-Links

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PubChem 6708563
LOTUS LTS0095735
wikiData Q105117424