1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one
PubChem CID: 10555510
Connections displayed (default: 10).
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| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C26H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRUZJYRNCGLZQN-IVOOGPEKSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.468 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.342 |
| Compound Name | 1,8-dihydroxy-5,6-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 598.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7369286666666675 |
| Inchi | InChI=1S/C26H30O16/c1-36-12-5-8(27)14-19(32)15-10(40-24(14)23(12)37-2)3-4-11(17(15)30)41-26-22(35)20(33)18(31)13(42-26)7-39-25-21(34)16(29)9(28)6-38-25/h3-5,9,13,16,18,20-22,25-31,33-35H,6-7H2,1-2H3/t9-,13-,16+,18-,20+,21-,22-,25+,26-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3O)O[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 | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients