Q105159233

[object Object]
Name(2r,3s)-2-(3,4-dihydroxyphenyl)-8-[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3,5,7-triol
WikidataQ105159233
Mol. formulaC36H36O16
CAS registry number-
Mol. weight724.6628

Representations

Temporary LOTUS idLTS0198437
Name(2r,3s)-2-(3,4-dihydroxyphenyl)-8-[(2r,3s,4s)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2h-1-benzopyran-4-yl]-3,4-dihydro-2h-1-benzopyran-3,5,7-triol
Canonical SMILESC[C@@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(O)c4c3O[C@H](c3ccc(O)c(O)c3)[C@@H](O)C4)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
2D SMILESCC1OC(OC2C(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C2c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)C(O)C(O)C1O
IUPAC name(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChIInChI=1S/C36H36O16/c1-12-29(46)30(47)31(48)36(49-12)52-35-28(26-22(43)8-15(37)9-25(26)50-33(35)14-3-5-18(39)21(42)7-14)27-23(44)11-19(40)16-10-24(45)32(51-34(16)27)13-2-4-17(38)20(41)6-13/h2-9,11-12,24,28-33,35-48H,10H2,1H3/t12-,24-,28-,29-,30+,31+,32+,33+,35-,36-/m0/s1
InChIKeyLYCWMCPYUUBMCJ-XMFFPNEHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C(c3cccc4c3OC(c5ccccc5)CC4)CC1c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Erythroxylaceae  Erythroxylum  Erythroxylum novogranatense Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fagaceae  Quercus  Quercus miyagii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsProanthocyanins

Molecular Properties

Total atom number88
Heavy atom number52
Bond count58
Number of carbons36
Minimal number of rings7
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1
Alogp2.5
Alogp26.27
Apol 100.1965
Bpol 47.0195
EccentricConnectivityIndexDescriptor 1410
FmfDescriptor 0.75
Fsp3 0.3333
FragmentComplexityDescriptor 6184.16
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber9111
Xlogp 2.253
ZagrebIndex 294
TopoPSA 279.68