Q105151388

[object Object]
Name2-{5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydro-1-benzopyran-8-yl}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate
WikidataQ105151388
Mol. formulaC32H34O13
CAS registry number-
Mol. weight626.6058

Representations

Temporary LOTUS idLTS0124782
Name2-{5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-2,3-dihydro-1-benzopyran-8-yl}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate
Canonical SMILESCOc1ccc(C(=O)OC2C(c3c(O)c(C)c(O)c4c3OCC(Cc3ccc(O)cc3)C4=O)OC(CO)C(O)C2O)cc1OC
2D SMILESCOc1ccc(C(=O)OC2C(c3c(O)c(C)c(O)c4c3OCC(Cc3ccc(O)cc3)C4=O)OC(CO)C(O)C2O)cc1OC
IUPAC name2-{5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-8-yl}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4-dimethoxybenzoate
InChIInChI=1S/C32H34O13/c1-14-24(35)22-26(37)17(10-15-4-7-18(34)8-5-15)13-43-29(22)23(25(14)36)30-31(28(39)27(38)21(12-33)44-30)45-32(40)16-6-9-19(41-2)20(11-16)42-3/h4-9,11,17,21,27-28,30-31,33-36,38-39H,10,12-13H2,1-3H3
InChIKeyLGJKEVXHVZMZCQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC(C1)Cc3ccccc3.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Araliaceae  Eleutherococcus  Eleutherococcus brachypus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and Phenylpropanoids|Flavonoids|

Molecular Properties

Total atom number79
Heavy atom number45
Bond count49
Number of carbons32
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.02
Alogp2.74
Alogp27.52
Apol 89.417
Bpol 48.665
EccentricConnectivityIndexDescriptor 1415
FmfDescriptor 0.6889
Fsp3 0.375
FragmentComplexityDescriptor 4909.13
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber7126
Xlogp 1.97
ZagrebIndex 242
TopoPSA 201.67