Q105184833

[object Object]
Name8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadec-4-ene-3,11-dione
WikidataQ105184833
Mol. formulaC26H38O12
CAS registry number-
Mol. weight542.5737

Representations

Temporary LOTUS idLTS0209449
Name8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadec-4-ene-3,11-dione
Canonical SMILESCC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OC3CC(C(C)CO)C(COC(=O)CC21)C3C
2D SMILESCC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OC3CC(C(C)CO)C(COC(=O)CC21)C3C
IUPAC name8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0⁴,⁹]heptadec-4-ene-3,11-dione
InChIInChI=1S/C26H38O12/c1-4-13-15-6-20(29)34-9-16-12(3)18(5-14(16)11(2)7-27)36-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3
InChIKeyNRVMCZSNPIHCNL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=C2COC3CCC(COCCC2CC1)C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Oleaceae  Jasminum  Jasminum mesnyi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Oleaceae  Jasminum  Jasminum mesnyi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsSecoiridoid monoterpenoids

Molecular Properties

Total atom number76
Heavy atom number38
Bond count41
Number of carbons26
Minimal number of rings4
Maximal number of rings7

Molecular Descriptors

NP-likeness score 0.99
Alogp-0.47
Alogp20.22
Apol 80.7221
Bpol 53.0379
EccentricConnectivityIndexDescriptor 1031
FmfDescriptor 0.6316
Fsp3 0.7692
FragmentComplexityDescriptor 4835.12
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 2
WienerPathNumber4537
Xlogp 0.084
ZagrebIndex 202
TopoPSA 181.44