1,3,5-Trihydroxy-6-(3-methylbut-2-enoxy)-2-(2-methylbut-3-en-2-yl)xanthen-9-one
PubChem CID: 10644437
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| Compound Synonyms | CHEMBL4082013 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-6-(3-methylbut-2-enoxy)-2-(2-methylbut-3-en-2-yl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKWIJWUDLMRXBF-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.442 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.031 |
| Compound Name | 1,3,5-Trihydroxy-6-(3-methylbut-2-enoxy)-2-(2-methylbut-3-en-2-yl)xanthen-9-one |
| 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 | -6.3634631793103456 |
| Inchi | InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)11-16-17(21(18)27)19(25)13-7-8-15(20(26)22(13)29-16)28-10-9-12(2)3/h6-9,11,24,26-27H,1,10H2,2-5H3 |
| Smiles | CC(=CCOC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=C(C(=C3O)C(C)(C)C=C)O)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