1,3,5-Trihydroxy-8-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 5493671
Connections displayed (default: 10).
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| Compound Synonyms | 1,3,5-trihydroxy-8-(3-methylbut-2-enyl)xanthen-9-one, 1,3,5-Trihydroxy-8-(3-methylbut-2-enyl)-9H-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;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-8-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZMSRIIZCHESKM-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.437 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.024 |
| Compound Name | 1,3,5-Trihydroxy-8-(3-methylbut-2-enyl)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 | -5.1944249826086955 |
| Inchi | InChI=1S/C18H16O5/c1-9(2)3-4-10-5-6-12(20)18-15(10)17(22)16-13(21)7-11(19)8-14(16)23-18/h3,5-8,19-21H,4H2,1-2H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1)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 - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Integra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leptochloa Digitata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pinus Heldreichii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Piper Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients