6-Deoxy-gamma-mangostin
PubChem CID: 13873657
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| Compound Synonyms | 6-Deoxy-gamma-mangostin, 105037-94-3, 6-Deoxy-g-mangostin, SCHEMBL3416398, DTXSID60551664, CHEBI:175008, 1,3,7-trihydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one, 1,3,7-trihydroxy-2,8-di-(3-methylbut-2-enyl)xanthone, 1,3,7-Trihydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI, 1,3,7-TRIHYDROXY-2,8-BIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE |
|---|---|
| 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)cccc6CC=CC)C)))))O))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Description | Isolated from Garcinia mangostana (mangosteen). 6-Deoxy-gamma-mangostin is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,7-trihydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H24O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEWOBYXKXJFGNN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.715 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.194 |
| Synonyms | 1,3,7-Trihydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI, 6-Deoxy-g-mangostin, 6-Deoxy-γ-mangostin, 1,3,7-Trihydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9ci, 6-deoxy-γ-mangostin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | 6-Deoxy-gamma-mangostin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| 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 | -6.620228000000001 |
| Inchi | InChI=1S/C23H24O5/c1-12(2)5-7-14-16(24)9-10-18-20(14)23(27)21-19(28-18)11-17(25)15(22(21)26)8-6-13(3)4/h5-6,9-11,24-26H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-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 Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all