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gamma-Mangostin

PubChem CID: 5464078

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Compound Synonyms gamma-Mangostin, 31271-07-5, Normangostin, 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, G7HS6P8ZEC, 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one, CHEBI:67548, UNII-G7HS6P8ZEC, CHEMBL260553, DTXSID50185194, 1,3,6,7-Tetrahydroxy-2,5-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 2,8-Bis(3-methyl-2-butenyl)-1,3,6,7-tetrahydroxy-9H-xanthen-9-one, 9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-, gamma- Mangostin, 1,7-BIS(3-METHYLBUT-2-ENYL)-2,3,6,8-TETRAKIS(OXIDANYL)XANTHEN-9-ONE, 9H-XANTHEN-9-ONE, 1,3,6,7-TETRAHYDROXY-2,8-BIS(3-METHYL-2-BUTEN-1-YL), r-mangostin, g-Mangostin, , A- Mangostin, MFCD00951752, Gamma-Mangostin (Standard), SCHEMBL3753526, HY-N1957R, DTXCID60107685, VEZXFTKZUMARDU-UHFFFAOYSA-N, 7-O-DEMETHYL-alpha-MANGOSTIN, HY-N1957, gamma-Mangostin, >=98% (HPLC), BDBM50241453, PDSP1_000060, PDSP2_000060, AKOS022190352, FM42691, 7-O-DEMETHYL-.ALPHA.-MANGOSTIN, AC-35173, MS-26679, CS-0018275, Q27136016, 1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI, 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
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))O)))))))))))))C
Heavy Atom Count 29.0
Classyfire Class Benzopyrans
Description Constituent of Garcinia mangostana (mangosteen). gamma-Mangostin is found in fruits and purple mangosteen.
Scaffold Graph Node Level OC1C2CCCCC2OC2CCCCC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 662.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P23219, P35354, P11511, P10481, P49327, O75874, n.a., Q2M2H8, P18031, P36639, P18669
Iupac Name 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Prediction Hob 1.0
Class Benzopyrans
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT30, NPT31, NPT441, NPT865, NPT861, NPT178
Xlogp 5.9
Superclass Organoheterocyclic compounds
Subclass 1-benzopyrans
Gsk 4 400 Rule False
Molecular Formula C23H24O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2ccccc12
Prediction Swissadme 0.0
Inchi Key VEZXFTKZUMARDU-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2608695652173913
Logs -2.853
Rotatable Bond Count 4.0
State Solid
Logd 2.688
Synonyms 1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9CI, g-Mangostin, gamma-Mangostin, Normangostin, γ-mangostin, Γ-mangostin, 1,3,6,7-Tetrahydroxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 9ci, 1,3,6,7-Tetrahydroxy-2,5-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, 1,3,6,7-tetra-oh-2,8-bis(3-me-2-butenyl)-9h-xanthen-9-one, gamma-mangostin, normangostin, y-mangostin
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cO, coc
Compound Name gamma-Mangostin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 396.157
Formal Charge 0.0
Monoisotopic Mass 396.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 396.4
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 -6.479863179310345
Inchi InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
Smiles CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)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_IN to/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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