(10R)-1-hydroxy-3-methyl-8,10-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10H-anthracen-9-one
PubChem CID: 163009036
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (10R)-1-hydroxy-3-methyl-8,10-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C27H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFLRIYOCHOPGEQ-PAYSZPGLSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.524 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.05 |
| Compound Name | (10R)-1-hydroxy-3-methyl-8,10-bis[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6614271658536612 |
| Inchi | InChI=1S/C27H32O14/c1-9-5-11-16(12(30)6-9)20(33)17-10(25(11)41-27-24(37)22(35)19(32)15(8-29)40-27)3-2-4-13(17)38-26-23(36)21(34)18(31)14(7-28)39-26/h2-6,14-15,18-19,21-32,34-37H,7-8H2,1H3/t14-,15-,18-,19-,21+,22+,23-,24-,25+,26-,27+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C=CC=C3O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Potosina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cranfillia Fluviatilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fridericia Triplinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Polyantha (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Magnolia Figo (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ravenia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Stevia Berlandieri (Plant) Rel Props:Source_db:cmaup_ingredients