(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
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 |
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 |
SpecPlus_000129 |
KBioSS_002426 |
DivK1c_006225 |
SCHEMBL15216902 |
KBio1_001169 |
KBio2_002420 |
KBio2_004988 |
KBio2_007556 |
CCG-214771 |
![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 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](https://plantaedb.com/storage/docs/compounds/2023/11/65030b80-863b-11ee-8de4-918be1a8b450.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Senna alexandrina |
PubChem | 6708563 |
LOTUS | LTS0095735 |
wikiData | Q105117424 |