(10S)-10-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one
PubChem CID: 162883504
Connections displayed (default: 10).
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| Topological Polar Surface Area | 156.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 837.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S)-10-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKTUEGXCIOJVKY-PSWAGMNNSA-N |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.747 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.731 |
| Compound Name | (10S)-10-[(9R)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-(hydroxymethyl)-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.781856021052633 |
| Inchi | InChI=1S/C30H22O8/c31-11-13-7-17-23(15-3-1-5-19(33)25(15)29(37)27(17)21(35)9-13)24-16-4-2-6-20(34)26(16)30(38)28-18(24)8-14(12-32)10-22(28)36/h1-10,23-24,31-36H,11-12H2/t23-,24+ |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)CO)C=C(C=C3O)CO |
| Nring | 6.0 |
| 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 Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Magnolia Figo (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ravenia Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Stevia Berlandieri (Plant) Rel Props:Source_db:cmaup_ingredients