1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
PubChem CID: 101870821
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 949.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C27H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQAWTXYLEGFATL-FTBGQRARSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -4.649 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.209 |
| Compound Name | 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7182279658536603 |
| Inchi | InChI=1S/C27H30O14/c1-9-3-11-17(13(28)4-9)22(33)18-12(19(11)30)5-10(37-2)6-15(18)40-27-25(36)23(34)21(32)16(41-27)8-39-26-24(35)20(31)14(29)7-38-26/h3-6,14,16,20-21,23-29,31-32,34-36H,7-8H2,1-2H3/t14-,16-,20+,21-,23+,24-,25-,26+,27-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Oligophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Hupeana (Plant) Rel Props:Source_db:cmaup_ingredients