Q104938156

[object Object]
Name4-{8-[(2r,3s)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate
WikidataQ104938156
Mol. formulaC58H40O13
CAS registry number-
Mol. weight944.9326

Representations

Temporary LOTUS idLTS0160107
Name4-{8-[(2r,3s)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl benzoate
Canonical SMILESO=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(OCc3ccccc3)cc1)[C@H](c1c(OCc3ccccc3)cc(O)c3c(=O)cc(-c4ccc(OC(=O)c5ccccc5)c(O)c4)oc13)C2=O)c1ccccc1
2D SMILESO=C(Oc1cc(O)c2c(c1)OC(c1ccc(OCc3ccccc3)cc1)C(c1c(OCc3ccccc3)cc(O)c3c(=O)cc(-c4ccc(OC(=O)c5ccccc5)c(O)c4)oc13)C2=O)c1ccccc1
IUPAC name4-{8-[(2R,3S)-7-(benzoyloxy)-2-[4-(benzyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-7-(benzyloxy)-5-hydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl benzoate
InChIInChI=1S/C58H40O13/c59-42-27-39(23-26-46(42)71-58(65)38-19-11-4-12-20-38)47-30-44(61)50-45(62)31-48(67-33-35-15-7-2-8-16-35)52(56(50)69-47)53-54(63)51-43(60)28-41(68-57(64)37-17-9-3-10-18-37)29-49(51)70-55(53)36-21-24-40(25-22-36)66-32-34-13-5-1-6-14-34/h1-31,53,55,59-60,62H,32-33H2/t53-,55+/m1/s1
InChIKeyBLTQSYGOBBMMHU-QRUQTOPESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C(=CCc2ccc(OCc3ccccc3)c(c12)C4Cc5ccc(OCc6ccccc6)cc5OC4c7ccc(OCc8ccccc8)cc7)c9ccc(OCc%10ccccc%10)cc9

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Clusiaceae  Garcinia  Garcinia gardneriana 
 Plantae  Tracheophyta  Clusiaceae  Garcinia  Garcinia gardneriana 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number111
Heavy atom number71
Bond count80
Number of carbons58
Minimal number of rings10
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1.01
Alogp11.79
Alogp2139
Apol 139.1777
Bpol 59.0563
EccentricConnectivityIndexDescriptor 2968
FmfDescriptor 0.9014
Fsp3 0.069
FragmentComplexityDescriptor 9430.13
PetitjeanNumber 0.48
LipinskiRuleOf5Failures 3
WienerPathNumber24512
Xlogp 12.369
ZagrebIndex 388
TopoPSA 188.26