(9R,10S)-4,6,9,12,14-pentahydroxy-10-(4-hydroxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID: 21606292
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL3652801 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10S)-4,6,9,12,14-pentahydroxy-10-(4-hydroxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLUPKRIWOVDUPU-PXNSSMCTSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -4.818 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.518 |
| Compound Name | (9R,10S)-4,6,9,12,14-pentahydroxy-10-(4-hydroxyphenyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.352996685714286 |
| Inchi | InChI=1S/C21H16O7/c22-10-3-1-9(2-4-10)17-18-13(5-11(23)7-15(18)25)21(28)19-14(20(17)27)6-12(24)8-16(19)26/h1-8,17,20,22-27H/t17-,20-/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C(=CC(=C3)O)O)C(=O)C4=C2C(=CC(=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients