Isoalvaxanthone
PubChem CID: 10596886
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| Compound Synonyms | isoalvaxanthone, 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)xanthen-9-one, 1,3,5,6-Tetrahydroxy-7-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one, 199851-56-4, CHEMBL517059, InChI=1/C23H24O6/c1-6-23(4,5)17-14(24)10-15-16(20(17)27)19(26)13-9-12(8-7-11(2)3)18(25)21(28)22(13)29-15/h6-7,9-10,24-25,27-28H,1,8H2,2-5H |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSGGSJBRVQFVGH-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.317 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.418 |
| Compound Name | Isoalvaxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.492463179310345 |
| Inchi | InChI=1S/C23H24O6/c1-6-23(4,5)17-14(24)10-15-16(20(17)27)19(26)13-9-12(8-7-11(2)3)18(25)21(28)22(13)29-15/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 |
| Smiles | CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)C(C)(C)C=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all