Isogentisin
PubChem CID: 5281640
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| Compound Synonyms | Isogentisin, 491-64-5, 1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one, Isogentisine, 1,3-Dihydroxy-7-methoxyxanthen-9-one, 1,3-dihydroxy-7-methoxyxanthone, CCRIS 3969, Iso-gentisin, JPC53Q6QYC, BRN 0258402, 1,3-Dihydroxy--7-methoxyxanthone, 9H-Xanthen-9-one, 1,3-dihydroxy-7-methoxy-, MFCD00210570, Xanthen-9-one, 1,3-dihydroxy-7-methoxy-, CHEBI:6017, DTXSID00197686, 1,3-dihydroxy-7-methoxy-xanthone, BRN0258402, 1,3-Dihydroxy-7-methoxy-Xanthen-9-one, UNII-JPC53Q6QYC, SCHEMBL6907196, CHEMBL4163822, DTXCID60120177, HMS3468B12, STL466246, AKOS004938956, FI65302, NS-03958, HY-118622, CS-0067640, EN300-302986, F88002, 9H-Xanthen-9-one, 1,3-dihydroxy-7-methoxy- (9CI), 9H-Xanthen-9-one, 1,3-dihydroxy-7-methoxy-(9CI), Q27106981 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3-dihydroxy-7-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Xlogp | 2.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Molecular Formula | C14H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVIYCYAHKMJVJK-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -3.46 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.704 |
| Synonyms | 1,3-Dihydroxy--7-methoxyxanthone, Isogentisine, 1,3-Dihydroxy-7-methoxyxanthone, 1,3-Dihydroxy-7-methoxy-xanthone, Iso-gentisin, 1,3-Dihydroxy-7-methoxy-9H-xanthen-9-one, 1,3-Dihydroxy-7-methoxy-xanthen-9-one, 1,3-Dihydroxy-7-methoxyxanthen-9-one, 9H-Xanthen-9-one, 1,3-dihydroxy-7-methoxy- (9ci) |
| Compound Name | Isogentisin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 258.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -4.011882957894737 |
| Inchi | InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3 |
| Smiles | COC1=CC2=C(C=C1)OC3=CC(=CC(=C3C2=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Chirata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Swertia Chirayita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all