Mangostenol
PubChem CID: 5495927
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| Compound Synonyms | Mangostenol, 1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one, 437711-43-8, SCHEMBL2048083, CHEBI:178161, DTXSID201108675, (-)-1,3,6-Trihydroxy-2-(2-hydroxy-3-methyl-3-buten-1-yl)-7-methoxy-8-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-but-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-en-1-yl)-7-methoxy-8-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 9H-Xanthen-9-one, 1,3,6-trihydroxy-2-(2-hydroxy-3-methyl-3-butenyl)-7-methoxy-8-(3-methyl-2-butenyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CCC=C)C))O))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the green fruit hulls of Garcinia mangostana (mangosteen). Mangostenol is found in fruits and purple mangosteen. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O7 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATOPEAUOJODWMN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.63 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.933 |
| Synonyms | Mangostenol, mangostenol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, c=O, cO, cOC, coc |
| Compound Name | Mangostenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.057376548387097 |
| Inchi | InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3 |
| Smiles | CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all