1,3,5,7-Tetrahydroxy-8-Isoprenylxanthone
PubChem CID: 5493670
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| Compound Synonyms | 2,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one, CHEMBL3314605, SCHEMBL16463021, 1,3,5,7-tetrahydroxy-8-isoprenylxanthone, 2,4,6,8-Tetrahydroxy-1-(3-methylbut-2-enyl)-9H-xanthen-9-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRERQMIMCLBRCS-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.007 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.553 |
| Compound Name | 1,3,5,7-Tetrahydroxy-8-Isoprenylxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.048050666666667 |
| Inchi | InChI=1S/C18H16O6/c1-8(2)3-4-10-11(20)7-13(22)18-15(10)17(23)16-12(21)5-9(19)6-14(16)24-18/h3,5-7,19-22H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Integra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leptochloa Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pinus Heldreichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piper Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senecio Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all