Q105300759

[object Object]
Name(2s,3r)-2-(3,4-dihydroxyphenyl)-3-[(2s,3r)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-hydroxy-2,3-dihydro-1-benzopyran-4-one
WikidataQ105300759
Mol. formulaC30H22O10
CAS registry number-
Mol. weight542.4908

Representations

Temporary LOTUS idLTS0250455
Name(2s,3r)-2-(3,4-dihydroxyphenyl)-3-[(2s,3r)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-hydroxy-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESO=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
2D SMILESO=C1c2ccc(O)cc2OC(c2ccc(O)c(O)c2)C1C1C(=O)c2ccc(O)cc2OC1c1ccc(O)c(O)c1
IUPAC name(2S,3R)-2-(3,4-dihydroxyphenyl)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C30H22O10/c31-15-3-5-17-23(11-15)39-29(13-1-7-19(33)21(35)9-13)25(27(17)37)26-28(38)18-6-4-16(32)12-24(18)40-30(26)14-2-8-20(34)22(36)10-14/h1-12,25-26,29-36H/t25-,26-,29+,30+/m0/s1
InChIKeyWBHOGFLLNFXEKW-SRPPIYJJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC(C1c3ccccc3)C4Cc5ccccc5OC4c6ccccc6

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Butea  Butea monosperma Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number62
Heavy atom number40
Bond count45
Number of carbons30
Minimal number of rings6
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.02
Alogp4.24
Alogp217.95
Apol 75.4894
Bpol 29.7986
EccentricConnectivityIndexDescriptor 898
FmfDescriptor 0.8
Fsp3 0.1333
FragmentComplexityDescriptor 2929.1
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 2
WienerPathNumber4586
Xlogp 4.178
ZagrebIndex 226
TopoPSA 173.98