di-O-acetylmangostin
PubChem CID: 44566652
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| Compound Synonyms | di-O-acetylmangostin, CHEMBL465553, 3,6-di-O-acetyl-alpha-mangostin, BDBM50346337, [6-acetoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-xanthen-3-yl] acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COccOC=O)C)))cccc6CC=CC)C)))))c=O)cco6)cccc6O))CC=CC)C)))))OC=O)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q04206, n.a. |
| Iupac Name | [6-acetyloxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O8 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBVGQHDFFNOEEI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -3.61 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.999 |
| Synonyms | di-o-acetylmangostin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, cOC(C)=O, coc |
| Compound Name | di-O-acetylmangostin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 494.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.028825777777779 |
| Inchi | InChI=1S/C28H30O8/c1-14(2)8-10-18-20(34-16(5)29)12-22-25(26(18)31)27(32)24-19(11-9-15(3)4)28(33-7)23(35-17(6)30)13-21(24)36-22/h8-9,12-13,31H,10-11H2,1-7H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)CC=C(C)C)OC(=O)C)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;npass_chem_all