8,11-dihydroxy-2-methyl-4-(2-methylprop-1-enyl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydropyrano[3,2-c]xanthen-7-one
PubChem CID: 131752495
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC(CCC3CCC4CCC5C(C)C6CCCCC6CC5C4C3)CCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCCCC)/C=C/cccO)ccc6O))occc6=O))cccc6O)))))))))))))))Occ6cccc6occc6=O))cO)ccc6O)))))))))))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Garcinia livingstonei (imbe). Garcilivin B is found in fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CC(CCC3CCC4CCC5C(O)C6CCCCC6OC5C4O3)CCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,11-dihydroxy-2-methyl-4-(2-methylprop-1-enyl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydropyrano[3,2-c]xanthen-7-one |
| Class | Benzopyrans |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H28O10 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cc(C=CC3CCc4ccc5c(=O)c6ccccc6oc5c4O3)ccc12 |
| Inchi Key | QSAFXQIKPWJREW-VAWYXSNFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | garcilivin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C, c=O, cO, cOC, coc |
| Compound Name | 8,11-dihydroxy-2-methyl-4-(2-methylprop-1-enyl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydropyrano[3,2-c]xanthen-7-one |
| Kingdom | Organic compounds |
| Exact Mass | 620.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 620.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+ |
| Smiles | CC(=CC1CC(OC2=C1C=CC3=C2OC4=C(C=CC(=C4C3=O)O)O)(C)/C=C/C5=CC(=C6C(=C5O)OC7=C(C6=O)C=CC=C7O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Pyranoxanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Reference:ISBN:9788185042145