Q82231752

[object Object]
Name8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradecan-2-yl (2e)-2-methylbut-2-enoate
WikidataQ82231752
Mol. formulaC20H28O7
CAS registry number-
Mol. weight380.4329

Representations

Temporary LOTUS idLTS0091150
Name8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradecan-2-yl (2e)-2-methylbut-2-enoate
Canonical SMILESC=C1C(=O)OC2CC(C)(O)C(O)CC3OC3(C)CC(OC(=O)/C(C)=C/C)C12
2D SMILESC=C1C(=O)OC2CC(C)(O)C(O)CC3OC3(C)CC(OC(=O)C(C)=CC)C12
IUPAC name8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradecan-2-yl (2E)-2-methylbut-2-enoate
InChIInChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+
InChIKeyOFNWVOIJEOVYPP-UXBLZVDNSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3OC3CCCCC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus argophyllus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus argophyllus Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Helianthus  Helianthus annuus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number55
Heavy atom number27
Bond count29
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.21
Alogp0.98
Alogp20.95
Apol 59.4842
Bpol 38.2738
EccentricConnectivityIndexDescriptor 469
FmfDescriptor 0.5185
Fsp3 0.7
FragmentComplexityDescriptor 2547.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1622
Xlogp 1.763
ZagrebIndex 150
TopoPSA 105.59