Name | Methyl 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate |
Wikidata | Q104973649 |
Mol. formula | C22H20O13 |
CAS registry number | - |
Mol. weight | 492.3873 |
Temporary LOTUS id | LTS0089693 |
Name | Methyl 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate |
Canonical SMILES | COC(=O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O |
2D SMILES | COC(=O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O |
IUPAC name | methyl 6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate |
InChI | InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3 |
InChIKey | DAKHAONGVOPWRO-UHFFFAOYSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1c2ccccc2CC=C1c3ccccc3 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Flavonoids | Flavonols |
Total atom number | 55 |
Heavy atom number | 35 |
Bond count | 38 |
Number of carbons | 22 |
Minimal number of rings | 4 |
Maximal number of rings | 5 |
NP-likeness score | 1 |
Alogp | 1.05 |
Alogp2 | 1.1 |
Apol | 62.4819 |
Bpol | 31.4441 |
EccentricConnectivityIndexDescriptor | 761 |
FmfDescriptor | 0.6571 |
Fsp3 | 0.2727 |
FragmentComplexityDescriptor | 2174.13 |
PetitjeanNumber | 0.4615 |
LipinskiRuleOf5Failures | 1 |
WienerPathNumber | 3426 |
Xlogp | 2.189 |
ZagrebIndex | 190 |
TopoPSA | 216.58 |