Q105345123

[object Object]
Name(2s)-2-{2-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
WikidataQ105345123
Mol. formulaC32H40O6
CAS registry number-
Mol. weight520.6576

Representations

Temporary LOTUS idLTS0256849
Name(2s)-2-{2-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one
Canonical SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(OC)c(CC=C(C)C)c3O)O2)c(C/C=C(\C)CCC=C(C)C)c1O
2D SMILESCOc1ccc(C2CC(=O)c3c(cc(OC)c(CC=C(C)C)c3O)O2)c(CC=C(C)CCC=C(C)C)c1O
IUPAC name(2S)-2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3-hydroxy-4-methoxyphenyl}-5-hydroxy-7-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one
InChIInChI=1S/C32H40O6/c1-19(2)9-8-10-21(5)12-14-23-22(15-16-26(36-6)31(23)34)28-17-25(33)30-29(38-28)18-27(37-7)24(32(30)35)13-11-20(3)4/h9,11-12,15-16,18,28,34-35H,8,10,13-14,17H2,1-7H3/b21-12+/t28-/m0/s1
InChIKeyXZRKREBZFMXPOX-ODVIPSCOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CCC1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Macaranga  Macaranga tanarius Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavanones

Molecular Properties

Total atom number78
Heavy atom number38
Bond count40
Number of carbons32
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.01
Alogp8.07
Alogp265.16
Apol 87.8037
Bpol 50.4343
EccentricConnectivityIndexDescriptor 1107
FmfDescriptor 0.4211
Fsp3 0.4063
FragmentComplexityDescriptor 4994.06
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber4955
Xlogp 7.155
ZagrebIndex 192
TopoPSA 85.22