Name | Isosinensetin |
Wikidata | Q27263667 |
Mol. formula | C20H20O7 |
CAS registry number | - |
Mol. weight | 372.3694 |
Temporary LOTUS id | LTS0052178 |
Name | Isosinensetin |
Canonical SMILES | COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC |
2D SMILES | COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC |
IUPAC name | 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one |
InChI | InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 |
InChIKey | UYCWETIUOAGWIL-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1c2ccccc2CC=C1c3ccccc3 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Flavonoids | Flavones |
Total atom number | 47 |
Heavy atom number | 27 |
Bond count | 29 |
Number of carbons | 20 |
Minimal number of rings | 3 |
Maximal number of rings | 4 |
NP-likeness score | 1 |
Alogp | 3.75 |
Alogp2 | 14.04 |
Apol | 54.1499 |
Bpol | 34.3181 |
EccentricConnectivityIndexDescriptor | 531 |
FmfDescriptor | 0.5926 |
Fsp3 | 0.25 |
FragmentComplexityDescriptor | 1699.07 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 0 |
WienerPathNumber | 1762 |
Xlogp | 4.193 |
ZagrebIndex | 140 |
TopoPSA | 76.36 |