Garcinone B
PubChem CID: 5495928
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| Compound Synonyms | garcinone B, 76996-28-6, 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one, 5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano[3,2-a]xanthen-12(3H)-one, 9CI, 6,8,12-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,5-dihydro-1,10-dioxatetraphen-5-one, 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano(3,2-a)xanthen-12-one, 5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano(3,2-a)xanthen-12(3H)-one, 9ci, CHEMBL560332, SCHEMBL17056912, CHEBI:171874, DTXSID801318177, DA-53510, HY-149373, CS-0881800, 5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-a]xanthen-12(3H)-one, Pyrano[3,2-a]xanthen-12(3H)-one, 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6)cccc6C=CCO6)C)C))))))O)))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Garcinia mangostana (mangosteen). Garcinone B is found in fruits and purple mangosteen. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCC3OCCCC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,11-trihydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVXHJNVYRXRHNX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.778 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.357 |
| Synonyms | 5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano[3,2-a]xanthen-12(3H)-one, 9CI, 5,9,11-Trihydroxy-3,3-dimethyl-10-(3-methyl-2-butenyl)pyrano[3,2-a]xanthen-12(3H)-one, 9ci, Garcinone b, garcinone b |
| Substituent Name | 2-prenylated xanthone, Pyranoxanthone, 2,2-dimethyl-1-benzopyran, Chromone, Resorcinol, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Garcinone B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.189863979310346 |
| Inchi | InChI=1S/C23H22O6/c1-11(2)5-6-12-14(24)9-17-19(20(12)26)21(27)18-13-7-8-23(3,4)29-22(13)15(25)10-16(18)28-17/h5,7-10,24-26H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C(=C3)O)OC(C=C4)(C)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-prenylated xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all