1-Hydroxy-2,3,4,7-tetramethoxyxanthone
PubChem CID: 5318358
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| Compound Synonyms | 14103-09-4, 1-Hydroxy-2,3,4,7-tetramethoxyxanthone, 1-Hydroxy-2,3,4,7-tetramethoxy-9H-xanthen-9-one, 1-hydroxy-2,3,4,7-tetramethoxyxanthen-9-one, 9H-Xanthen-9-one, 1-hydroxy-2,3,4,7-tetramethoxy-, DTXSID20161526, Xanthen-9-one, 1-hydroxy-2,3,4,7-tetramethoxy-, Xanthone, 1-hydroxy-2,3,4,7-tetramethoxy-, DTXCID5084017, MIPXRVRWIMVNPA-UHFFFAOYSA-N, HY-N1623, AKOS016010684, FS-8751, DB-328944, CS-0017284 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6)c=O)cco6)cOC))ccc6O))OC)))OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-2,3,4,7-tetramethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIPXRVRWIMVNPA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.668 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.479 |
| Synonyms | 1-hydroxy-2,3,4,7-tetramethoxyxanthone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | 1-Hydroxy-2,3,4,7-tetramethoxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.329676266666666 |
| Inchi | InChI=1S/C17H16O7/c1-20-8-5-6-10-9(7-8)12(18)11-13(19)15(21-2)17(23-4)16(22-3)14(11)24-10/h5-7,19H,1-4H3 |
| Smiles | COC1=CC2=C(C=C1)OC3=C(C(=C(C(=C3C2=O)O)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Halenia Elliptica (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pericampylus Glaucus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Swertia Angustifolia (Plant) Rel Props:Reference:ISBN:9788185042084