(10R)-1,8-dihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-10H-anthracen-9-one
PubChem CID: 163022992
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R)-1,8-dihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRFFDOCRZLJJLO-QABMSTFYSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.118 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.013 |
| Compound Name | (10R)-1,8-dihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 496.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.706993000000002 |
| Inchi | InChI=1S/C30H24O7/c1-13-8-18-24(16-4-3-5-19(31)25(16)29(36)26(18)20(32)9-13)17-7-6-14-10-15-11-30(2,37)12-21(33)22(15)28(35)23(14)27(17)34/h3-10,24,31-32,34-35,37H,11-12H2,1-2H3/t24-,30+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2C4=C(C5=C(C6=C(C[C@@](CC6=O)(C)O)C=C5C=C4)O)O)C=CC=C3O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients