Q105023018

[object Object]
Name4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-2-one
WikidataQ105023018
Mol. formulaC27H30O15
CAS registry number-
Mol. weight594.5192

Representations

Temporary LOTUS idLTS0021533
Name4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-2-one
Canonical SMILESCOc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
2D SMILESCOc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1
IUPAC name4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2H-chromen-2-one
InChIInChI=1S/C27H30O15/c1-37-11-5-16-20(12(7-19(31)40-16)10-2-3-13(28)14(29)4-10)17(6-11)41-27-25(36)23(34)22(33)18(42-27)9-39-26-24(35)21(32)15(30)8-38-26/h2-7,15,18,21-30,32-36H,8-9H2,1H3
InChIKeyGXDJGKMWLJOJFR-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C(=CC1)c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Coutarea  Coutarea hexandra Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Hintonia  Hintonia standleyana Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Hintonia  Hintonia latiflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsCoumarins|FlavonoidsSimple coumarins|Anthocyanidins

Molecular Properties

Total atom number72
Heavy atom number42
Bond count46
Number of carbons27
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-0.27
Alogp20.07
Apol 79.5538
Bpol 45.2502
EccentricConnectivityIndexDescriptor 1250
FmfDescriptor 0.7381
Fsp3 0.4444
FragmentComplexityDescriptor 4054.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber6098
Xlogp 0.848
ZagrebIndex 228
TopoPSA 238.2