Celebixanthone
PubChem CID: 70680260
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| Compound Synonyms | celebixanthone, CHEBI:65606, 3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, Q27134072, 3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one, 19274-65-8 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OQPZXQVAOOHEFP-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.11 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.143 |
| Compound Name | Celebixanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.259651399999999 |
| Inchi | InChI=1S/C19H18O6/c1-9(2)7-8-10-13-15(21)14-11(20)5-4-6-12(14)25-19(13)17(23)16(22)18(10)24-3/h4-7,20,22-23H,8H2,1-3H3 |
| Smiles | CC(=CCC1=C2C(=C(C(=C1OC)O)O)OC3=CC=CC(=C3C2=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients