Q27136833

[object Object]
Name(2r,3s)-8-[(2r,3r,4r)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol
WikidataQ27136833
Mol. formulaC30H26O12
CAS registry number-
Mol. weight578.5214

Representations

Temporary LOTUS idLTS0172213
Name(2r,3s)-8-[(2r,3r,4r)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol
Canonical SMILESOc1ccc2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
2D SMILESOc1ccc2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2
IUPAC name(2R,3S)-8-[(2R,3R,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChIInChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24+,27+,28+,29+/m0/s1
InChIKeyXTVOPCAOTUZWHN-FNIOIVQNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2C(c3cccc4c3OC(c5ccccc5)CC4)CC1c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Acacia  Acacia mearnsii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsProanthocyanins

Molecular Properties

Total atom number68
Heavy atom number42
Bond count47
Number of carbons30
Minimal number of rings6
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1
Alogp3.36
Alogp211.3
Apol 79.7606
Bpol 32.2554
EccentricConnectivityIndexDescriptor 1115
FmfDescriptor 0.7619
Fsp3 0.2
FragmentComplexityDescriptor 3607.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5461
Xlogp 3.087
ZagrebIndex 238
TopoPSA 220.76