2-(3-Methylbut-2-enyl)-1,3,5-trihydroxyxanthone
PubChem CID: 9995643
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| Compound Synonyms | CHEMBL4203085, SCHEMBL24075570, 2-(3-methylbut-2-enyl)-1,3,5-trihydroxyxanthone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6)cO)ccc6))))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEHWUYVZHDBZHK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.179 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.451 |
| Synonyms | 2-(3-methylbut-2-enyl)-1,3,5-trihydroxyxanthone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | 2-(3-Methylbut-2-enyl)-1,3,5-trihydroxyxanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| 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 | -5.194424982608696 |
| Inchi | InChI=1S/C18H16O5/c1-9(2)6-7-10-13(20)8-14-15(16(10)21)17(22)11-4-3-5-12(19)18(11)23-14/h3-6,8,19-21H,7H2,1-2H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)C |
| 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 Calophyllum Inophyllum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all