1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone
PubChem CID: 54557004
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| Compound Synonyms | 1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)-xanthone, 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone |
|---|---|
| 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 | COcccc=O)ccoc6cc%10O))CC=CC)C)))))))cccc6O))CC=CC)C)))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,6-trihydroxy-7-methoxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Inchi Key | ZNWIPEDYTLRLNK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9-one, 1,3,6-trihydroxy-7-methoxy- 2-5-bis(3-methyl-2-butenyl)xanthone, 1,3,6-trihydroxy-7-methoxy-2,5-bis-(3-methyl-2-butenyl)xanthone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | 1,3,6-Trihydroxy-7-methoxy-2,5-bis(3-methyl-2-butenyl)xanthone |
| Kingdom | Organic compounds |
| 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 |
| Inchi | InChI=1S/C24H26O6/c1-12(2)6-8-14-17(25)11-18-20(22(14)27)23(28)16-10-19(29-5)21(26)15(24(16)30-18)9-7-13(3)4/h6-7,10-11,25-27H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C=C3C2=O)OC)O)CC=C(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 4-prenylated xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7938273