1,3,5-Trihydroxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
PubChem CID: 10335672
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| Compound Synonyms | 53377-61-0, 1,3,5-Trihydroxy-4-prenylxanthone, 1,3,5-Trihydroxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one, SCHEMBL8592732, CHEMBL3357572, 1,3,5-Trihydroxy-4-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one, DCA37761, AKOS022184720, FS-9984, DA-59796, 1,3,5-TRIHYDROXY-4-(3-METHYLBUT-2-EN-1-YL)XANTHEN-9-ONE |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1,3,5-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCHQJCJKSHNCBA-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.025 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.23 |
| Compound Name | 1,3,5-Trihydroxy-4-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.194424982608696 |
| Inchi | InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14(21)15-16(22)11-4-3-5-12(19)17(11)23-18(10)15/h3-6,8,19-21H,7H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=CC=C3)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all