Hyperxanthone
PubChem CID: 14757909
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| Compound Synonyms | Hyperxanthone, 99481-41-1, 5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12(3H)-one, 5,9-dihydroxy-3,3-dimethylpyrano(3,2-a)xanthen-12-one, 5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one, ZDA48141, AKOS040763028 |
|---|---|
| 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 | Occcccc6)occc6=O))cC=CCOc6cc%10)O))))C)C |
| 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 | 5,9-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQAYMLKLFVVQQH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.938 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.179 |
| Synonyms | hyperxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Hyperxanthone |
| 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 | -4.557925782608696 |
| Inchi | InChI=1S/C18H14O5/c1-18(2)6-5-11-15-14(8-12(20)17(11)23-18)22-13-7-9(19)3-4-10(13)16(15)21/h3-8,19-20H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C(=CC3=C2C(=O)C4=C(O3)C=C(C=C4)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 Hypericum Sampsonii (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Sikokumontanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Osyris Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Polymnia Uvedalia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all