Xanthone, 1-hydroxy-2,3,7-trimethoxy-
PubChem CID: 6426908
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| Compound Synonyms | 1-Hydroxy-2,3,7-trimethoxyxanthone, Xanthone, 1-hydroxy-2,3,7-trimethoxy-, QZDLNSHJLNXZEJ-UHFFFAOYSA-N, 9H-Xanthen-9-one, 1-hydroxy-2,3,7-trimethoxy- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.2 |
| 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)cccc6O))OC)))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-2,3,7-trimethoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZDLNSHJLNXZEJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.599 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.618 |
| Synonyms | 1-hydroxy,2,3,7-trimethoxyxanthone, xanthone, 1-hydroxy-2,3,7-trimethoxy |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Xanthone, 1-hydroxy-2,3,7-trimethoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| 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 | -4.267657490909091 |
| Inchi | InChI=1S/C16H14O6/c1-19-8-4-5-10-9(6-8)14(17)13-11(22-10)7-12(20-2)16(21-3)15(13)18/h4-7,18H,1-3H3 |
| Smiles | COC1=CC2=C(C=C1)OC3=CC(=C(C(=C3C2=O)O)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; ISBN:9788185042145 - 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