Garcinone E
PubChem CID: 10298511
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| Compound Synonyms | Garcinone E, 112649-21-5, 83JJA5L4ZG, 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one, UNII-83JJA5L4ZG, CHEMBL454580, 7-O-Demethyl-5-prenyl-alpha-mangostin, 1,4,7-Tris(3-methylbut-2-enyl)-2,3,6,8-tetrakis(oxidanyl)xanthen-9-one, 9H-Xanthen-9-one, 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methyl-2-buten-1-yl)-, 2,3,6,8-TETRAHYDROXY-1,4,7-TRIS(3-METHYLBUT-2-EN-1-YL)-9H-XANTHEN-9-ONE, MLS000863599, MEGxp0_001391, SCHEMBL4755998, ACon0_000339, ACon1_001486, CHEBI:185712, cid_10298511, DTXSID001318292, HMS2269C06, REGID_for_CID_10298511, BDBM50242205, AKOS040761773, FS-7912, NCGC00180455-01, DA-63702, SMR000440775, HY-123901, CS-0086788, 7-O-DEMETHYL-5-PRENYL-.ALPHA.-MANGOSTIN, BRD-K71193328-001-01-5 |
|---|---|
| Ghose Rule | False |
| 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)cO)ccc6c=O)cco6)cccc6O))CC=CC)C)))))O))))))))CC=CC)C))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the fruit of Garcinia mangostana (mangosteen). Garcinone E is found in fruits and purple mangosteen. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511, P49327, B2RXH2, Q2Q167, P10636, P51450, Q194T2, O97447, P28482, P10520, P54132, P06746, O75164, Q16236, P17861, Q9UIF8, P35639, Q96QE3, O95149, Q9UNA4, Q9Y253, Q9UBT6, P84022, Q8IUX4, O75496, Q99700, P43220, P63092, Q13526, P01215, Q9NUW8, O75874, Q03431, P27695, O95398 |
| Iupac Name | 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT441, NPT865, NPT48, NPT51, NPT282, NPT58, NPT59, NPT2892 |
| Xlogp | 7.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVJYEKGQSBGNRP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.754 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.251 |
| Synonyms | Garcinone E, Garcinone e, garcinone e |
| Substituent Name | 8-prenylated xanthone, 4-prenylated xanthone, 2-prenylated xanthone, Chromone, Resorcinol, 1,2-diphenol, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Polyol, Oxacycle, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, coc |
| Compound Name | Garcinone E |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Gi Absorption | False |
| 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 | -7.933565482352942 |
| Inchi | InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)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 | False |
| 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 Cistanche Salsa (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 Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Oblongifolia (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 Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Neomeris Annulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all