Name | Gallocatechol |
Wikidata | Q72479982 |
Mol. formula | C15H14O7 |
CAS registry number | - |
Mol. weight | 306.268 |
Temporary LOTUS id | LTS0267305 |
Name | Gallocatechol |
Canonical SMILES | Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2 |
2D SMILES | Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2 |
IUPAC name | (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol |
InChI | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 |
InChIKey | XMOCLSLCDHWDHP-SWLSCSKDSA-N |
Deep SMILES | could not be computed |
Murcko Framework | O1c2ccccc2CCC1c3ccccc3 |
Pathway | Superclass | Class |
Shikimates and Phenylpropanoids | Flavonoids | Flavan-3-ols |
Total atom number | 36 |
Heavy atom number | 22 |
Bond count | 24 |
Number of carbons | 15 |
Minimal number of rings | 3 |
Maximal number of rings | 4 |
NP-likeness score | 1 |
Alogp | 1.65 |
Alogp2 | 2.73 |
Apol | 41.3491 |
Bpol | 17.2209 |
EccentricConnectivityIndexDescriptor | 370 |
FmfDescriptor | 0.7273 |
Fsp3 | 0.2 |
FragmentComplexityDescriptor | 982.07 |
PetitjeanNumber | 0.5 |
LipinskiRuleOf5Failures | 1 |
WienerPathNumber | 1005 |
Xlogp | 1.484 |
ZagrebIndex | 120 |
TopoPSA | 130.61 |