9-[2-carboxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxalooxyoxan-2-yl]oxy-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
PubChem CID: 57357348
Connections displayed (default: 10).
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| Topological Polar Surface Area | 391.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 9-[2-carboxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxalooxyoxan-2-yl]oxy-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C44H38O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCXZMEMQOKTKSI-GCIQHGODSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -0.321 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.636 |
| Compound Name | 9-[2-carboxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-oxalooxyoxan-2-yl]oxy-4-hydroxy-10-oxo-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.18 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 934.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.198517626865674 |
| Inchi | InChI=1S/C44H38O23/c45-11-23-31(49)35(53)37(55)43(65-23)63-21-5-1-3-15-25(17-7-13(39(56)57)9-19(47)27(17)33(51)29(15)21)26-16-4-2-6-22(30(16)34(52)28-18(26)8-14(40(58)59)10-20(28)48)64-44-38(67-42(62)41(60)61)36(54)32(50)24(12-46)66-44/h1-10,23-26,31-32,35-38,43-50,53-55H,11-12H2,(H,56,57)(H,58,59)(H,60,61)/t23-,24-,25?,26?,31+,32+,35+,36+,37-,38-,43-,44-/m1/s1 |
| Smiles | 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(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)OC(=O)C(=O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients