Hannoaenone
PubChem CID: 5476831
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | HANNOAENONE, NSC267709, NSC-267709, CHEMBL2006033, Picras-3-ene-2, 15-(acetyloxy)-11,20-epoxy-1,11,12-trihydroxy-6-[(2-methyl-1-oxo-2-butenyl)oxy]-, [1.beta.,6.alpha.(E),11.beta.,12.alpha.,15.beta.]- |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-acetyloxy-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C27H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKCVPDRXEYKUOZ-JXMROGBWSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.947 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.003 |
| Compound Name | Hannoaenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.114059600000001 |
| Inchi | InChI=1S/C27H34O11/c1-7-10(2)22(32)37-17-15-11(3)8-14(29)20(31)25(15,6)24-26-9-35-27(24,34)19(30)12(4)16(26)18(36-13(5)28)23(33)38-21(17)26/h7-8,12,15-21,24,30-31,34H,9H2,1-6H3/b10-7+ |
| Smiles | C/C=C(\C)/C(=O)OC1C2C(=CC(=O)C(C2(C3C45C1OC(=O)C(C4C(C(C3(OC5)O)O)C)OC(=O)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hannoa Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients