chloranthalactone E 8-O-beta-D-glucopyranoside
PubChem CID: 11647529
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| Compound Synonyms | chloranthalactone E 8-O-beta-D-glucopyranoside, CHEMBL520440 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,7R,8S,9S,10R,12S)-8-hydroxy-4,9-dimethyl-13-methylidene-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Molecular Formula | C21H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYBFUWGHQFZSNX-XMEUBQTBSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.101 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.423 |
| Compound Name | chloranthalactone E 8-O-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5238652000000004 |
| Inchi | InChI=1S/C21H28O9/c1-7-9-4-12(9)20(3)10(7)5-11-8(2)17(26)29-21(11,19(20)27)30-18-16(25)15(24)14(23)13(6-22)28-18/h9-10,12-16,18-19,22-25,27H,1,4-6H2,2-3H3/t9-,10+,12-,13-,14-,15+,16-,18+,19+,20-,21+/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@@H]([C@@]2(OC1=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients