Toxyloxanthone C
PubChem CID: 5495919
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| Compound Synonyms | Toxyloxanthone C, MLS000697644, SMR000470971, 4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one, CHEMBL459022, BDBM53425, cid_5495919, REGID_for_CID_5495919, HMS2271A05, DB-257315, 2,3,3-trimethyl-4,8,9-tris(oxidanyl)-2H-furo[3,2-b]xanthen-5-one, 5H-Furo[3,2-b]xanthen-5-one, 2,3-dihydro-4,8,9-trihydroxy-2,3,3-trimethyl- |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10520, O75164, C4YTQ8, P84022, P07900, Q8IUX4, O75496, Q99700, Q13526, Q77YF9, Q9NUW8, Q13148, Q03431 |
| Iupac Name | 4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one |
| Prediction Hob | 1.0 |
| Target Id | NPT918 |
| Xlogp | 3.8 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMGNGSNVYJDUQS-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.016 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.318 |
| Compound Name | Toxyloxanthone C |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.022550666666666 |
| Inchi | InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10-12(16(13)22)14(20)8-4-5-9(19)15(21)17(8)24-10/h4-7,19,21-22H,1-3H3 |
| Smiles | CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all