Q105248136

[object Object]
NameAlhagidin
WikidataQ105248136
Mol. formulaC34H44O20
CAS registry number-
Mol. weight772.7025

Representations

Temporary LOTUS idLTS0197903
NameAlhagidin
Canonical SMILESCOc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)[C@@H](O)[C@H](O)C4O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)cc3O2)cc1O
2D SMILESCOc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc3O2)cc1O
IUPAC name7-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11?,18?,20?,21?,23-,24+,25+,26?,27-,28-,29-,30?,31?,32+,33-,34+/m0/s1
InChIKeyRYTOQEJVKIKIBZ-QLJTZZHKSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Alhagi  Alhagi maurorum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number98
Heavy atom number54
Bond count59
Number of carbons34
Minimal number of rings6
Maximal number of rings7

Molecular Descriptors

NP-likeness score 1.02
Alogp-2.23
Alogp24.97
Apol 105.2189
Bpol 64.3871
EccentricConnectivityIndexDescriptor 1882
FmfDescriptor 0.7037
Fsp3 0.6176
FragmentComplexityDescriptor 7747.2
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 3
WienerPathNumber12202
Xlogp -2.001
ZagrebIndex 294
TopoPSA 313.44