Haemodorose
PubChem CID: 44179651
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| Compound Synonyms | haemodorose, 7-methoxy-10-phenyl-8-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-oxatricyclo(7.3.1.05,13)trideca-1(13),5,7,9,11-pentaen-2-one, 7-methoxy-10-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one, CHEMBL552207, 1159493-99-8 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-methoxy-10-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C25H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZTAHEJWBGPZLJ-FHBCLOHASA-N |
| Fcsp3 | 0.32 |
| Logs | -4.408 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.217 |
| Compound Name | Haemodorose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.041574894117648 |
| Inchi | InChI=1S/C25H24O9/c1-31-16-9-13-11-32-24(30)15-8-7-14(12-5-3-2-4-6-12)19(18(13)15)23(16)34-25-22(29)21(28)20(27)17(10-26)33-25/h2-9,17,20-22,25-29H,10-11H2,1H3/t17-,20-,21+,22-,25+/m1/s1 |
| Smiles | COC1=C(C2=C(C=CC3=C2C(=C1)COC3=O)C4=CC=CC=C4)O[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 Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Phellandra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients