Mangostin
PubChem CID: 5281650
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| Compound Synonyms | alpha-Mangostin, Mangostin, 6147-11-1, 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, Mangostine, NSC-30552, Alpha-Mangostin, 95%, a-Mangostin, U6RIV93RU1, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one, 7-o-methyl-4-desprenylcostatin, CHEBI:67547, NSC27593, NSC30552, MFCD00135200, NSC 27593, NSC 30552, NSC-27593, 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone, UNII-U6RIV93RU1, NSC 139154, NSC-139154, 1,3,6-trihydroxy-7-methoxy-2,8-diprenylxanthone, 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one, CHEMBL323197, HSDB 8103, DTXSID00210420, TNP00140, 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-, 9H-Xanthen-9-one,1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-, 1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9H-xanthen-9-one, Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-, alpha-mangosten, 3,6,8-trihydroxy-2-methoxy-1,7-bis(3-methylbut-2-enyl)xanthen-9-one, 1,3,6-TRIHYDROXY-7-METHOXY-2,8-BIS-(3-METHYL-2-BUTEN-1-YL)-9H-XANTHEN-9-ONE, 7-O-methyl-gamma-mangostin, delta-mangostin, alpha-mangostin?, 9H-Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-, Xanthen-9-one,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-, .Alpha.-mangosten, .Alpha.-mangostin, Spectrum_001726, SpecPlus_000574, MANGOSTIN [MI], Spectrum2_001620, Spectrum3_001297, Spectrum4_001911, Spectrum5_000622, 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one, alpha-Mangostin (Standard), BSPBio_002933, KBioGR_002529, KBioSS_002206, BIDD:ER0576, DivK1c_006670, SCHEMBL354735, SPECTRUM1504015, SPECTRUM1505128, 7-o-methyl-.gamma.-mangostin, SPBio_001659, GTPL13469, HY-N0328R, KBio1_001614, KBio2_002206, KBio2_004774, KBio2_007342, KBio3_002153, DTXCID00132911, BCP13253, HY-N0328, KXB04773, alpha-Mangostin, >=98% (HPLC), 1,7-bis(3-methylbut-2-enyl)-3,6,8-trihydroxy-2-methoxyxanthen-9-one, BDBM50214969, CCG-36465, MSK181798, NSC139154, s3804, AKOS015912806, AC-6089, CS-6435, DS-3359, FM25010, SDCCGMLS-0066796.P001, NCGC00017251-01, NCGC00017251-02, NCGC00017251-03, NCGC00017251-04, NCGC00017251-05, NCGC00017251-06, NCGC00095730-01, NCGC00095730-02, NCGC00095730-03, NCGC00178385-01, DB-053898, M2793, AK-693/21096021, Q909638, SR-05000002649, SR-05000002649-1, BRD-K11991978-001-02-6, BRD-K11991978-001-03-4, 1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2-enyl)-xanthen-9-one, (c) paragraph sign-mangostin pound>>alpha-Mangostin, NSC 139154, NSC 27593, NSC 30552, 9H-Xanthen-9-one, 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-, 448-420-7, alpha-Mangostin1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, Mangostine |
|---|---|
| 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 | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Description | Pigment from Garcinia mangostana (mangosteen). alpha-Mangostin is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17405, O60906, P18054, P16050, P11511, Q04206, P19838, O14763, P10481, P49327, Q03164, Q99714, B2RXH2, P10636, P25779, P33261, P51450, P00352, P28482, P15917, O75604, P15428, P04637, P08684, P10635, P11712, Q9UBT6, Q9NUW8, Q9Y6L6, Q9NPD5, n.a., O75874, Q0VD19, Q2M2H8, P18031, Q96L34, P36639, Q3TBT3, Q86WV6, Q8N884, Q7BGE6, Q08499, P47806, P18669 |
| Iupac Name | 1,3,6-trihydroxy-7-methoxy-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 | NPT1119, NPT792, NPT441, NPT721, NPT865, NPT149, NPT48, NPT51, NPT213, NPT94, NPT282, NPT45, NPT151, NPT539, NPT109, NPT110, NPT212, NPT861, NPT156, NPT178, NPT3318, NPT1464 |
| Xlogp | 6.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNRIZKKCNOBBMO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.139 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.554 |
| Synonyms | 1,3,6-Trihydroxy-7-methoxy-2,8-diprenylxanthone, 1,5-di-O-phosphono-D-erythro-pent-2-ulose, 1,5-di-O-phosphono-D-ribulose, a-Mangostin, D-erythro-pentulose 1,5-bis(dihydrogen phosphate), D-ribulose 1,5-bis(dihydrogen phosphate), D-Ribulose 1,5-bisphosphate, erythro-2-Pentulose, 1,5-bis(dihydrogen phosphate), Mangostin, Ribulose-1,5 diphosphate, Ribulose-1,5-bisphosphate, RIBULOSE-1,5-DIPHOSPHATE, RUB, Α-mangostin, delta-Mangostin, 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one, 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3,3-dimethylallyl)xanthone, 1,3,6-Trihydroxy-7-methoxy-2,8-di(3-methyl-2-butenyl)xanthone, 7-O-Methyl-4-desprenylcostatin, 7-O-Methyl-gamma-mangostin, 7-O-Methyl-γ-mangostin, alpha-Mangosten, α-Mangosten, alpha-Mangostin, alpha-mangostin, mangostin, α-mangostin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Mangostin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| 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 | -6.696822533333335 |
| Inchi | InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)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_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 Cowa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (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 Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all