5,11-Dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
PubChem CID: 12444404
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | Occcocccccc6c=O)c%10cc%14OCC)C)C=C6)))))))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCC3OCCCC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,11-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLFLUEOTDUTLCF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.81 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.144 |
| Synonyms | tovoxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | 5,11-Dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.3 |
| 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 | -4.904425782608696 |
| Inchi | InChI=1S/C18H14O5/c1-18(2)7-6-9-14-13(8-11(20)17(9)23-18)22-12-5-3-4-10(19)15(12)16(14)21/h3-8,19-20H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(C=CC=C4O3)O)O)C |
| Nring | 4.0 |
| 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 Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Juglans Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Paeonia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all