Q105114727

[object Object]
Name(1s,5s,6s,7r,8r)-8-hydroxy-1,5-dimethoxy-6-methyl-3-(prop-2-en-1-yl)-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-2-one
WikidataQ105114727
Mol. formulaC23H30O7
CAS registry number-
Mol. weight418.481

Representations

Temporary LOTUS idLTS0044583
Name(1s,5s,6s,7r,8r)-8-hydroxy-1,5-dimethoxy-6-methyl-3-(prop-2-en-1-yl)-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-2-one
Canonical SMILESC=CCC1=C[C@@]2(OC)[C@@H](C)[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@](OC)(C1=O)[C@@H]2O
2D SMILESC=CCC1=CC2(OC)C(C)C(c3cc(OC)c(OC)c(OC)c3)C(OC)(C1=O)C2O
IUPAC name(1S,5S,6S,7R,8R)-8-hydroxy-1,5-dimethoxy-6-methyl-3-(prop-2-en-1-yl)-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-2-one
InChIInChI=1S/C23H30O7/c1-8-9-14-12-22(29-6)13(2)18(23(30-7,20(14)24)21(22)25)15-10-16(26-3)19(28-5)17(11-15)27-4/h8,10-13,18,21,25H,1,9H2,2-7H3/t13-,18+,21+,22+,23+/m0/s1
InChIKeyIKLPDXKPWBONDW-VECAMAEISA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C2CC3C=CCC2C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Nectandra  Nectandra amazonum Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Nectandra  Nectandra amazonum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsLignansNeolignans

Molecular Properties

Total atom number60
Heavy atom number30
Bond count32
Number of carbons23
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.09
Alogp2.25
Alogp25.07
Apol 66.0978
Bpol 43.3342
EccentricConnectivityIndexDescriptor 558
FmfDescriptor 0.4667
Fsp3 0.5217
FragmentComplexityDescriptor 2974.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2079
Xlogp 1.146
ZagrebIndex 162
TopoPSA 83.45