Q105200329

[object Object]
NameN-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid
WikidataQ105200329
Mol. formulaC38H40N2O8
CAS registry number-
Mol. weight652.7342

Representations

Temporary LOTUS idLTS0115579
NameN-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid
Canonical SMILESCOc1ccc(C23Oc4cc(OC)cc(OC)c4C(O)(C(c4ccccc4)C2C(O)=NCCCCN=C(O)c2ccccc2)C3O)cc1
2D SMILESCOc1ccc(C23Oc4cc(OC)cc(OC)c4C(O)(C(c4ccccc4)C2C(O)=NCCCCN=C(O)c2ccccc2)C3O)cc1
IUPAC nameN-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid
InChIInChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)31(24-12-6-4-7-13-24)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)
InChIKeyOUOMPABBALUSRC-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkN(=Cc1ccccc1)CCCCN=CC2C(c3ccccc3)C4c5ccccc5OC2(c6ccccc6)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Meliaceae  Aglaia  Aglaia foveolata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsFlavonoids|Flavonoids|Anthocyanidins

Molecular Properties

Total atom number88
Heavy atom number48
Bond count53
Number of carbons38
Minimal number of rings6
Maximal number of rings9

Molecular Descriptors

NP-likeness score 1.14
Alogp4.66
Alogp221.68
Apol 102.1677
Bpol 54.0323
EccentricConnectivityIndexDescriptor 1589
FmfDescriptor 0.7917
Fsp3 0.3158
FragmentComplexityDescriptor 6393.1
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 3
WienerPathNumber8457
Xlogp 5.205
ZagrebIndex 260
TopoPSA 142.56