Q105007049

[object Object]
Name10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-1(13),2-dien-9-yl 2-methylbut-2-enoate
WikidataQ105007049
Mol. formulaC20H22O7
CAS registry number-
Mol. weight374.3852

Representations

Temporary LOTUS idLTS0223862
Name10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-1(13),2-dien-9-yl 2-methylbut-2-enoate
Canonical SMILESC=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(O3)C(O)C(OC(=O)C(C)=CC)C12
2D SMILESC=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(O3)C(O)C(OC(=O)C(C)=CC)C12
IUPAC name10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-1(13),2-dien-9-yl 2-methylbut-2-enoate
InChIInChI=1S/C20H22O7/c1-6-9(2)18(23)26-16-15-11(4)19(24)25-13(15)7-10(3)12-8-14(21)20(5,27-12)17(16)22/h6-8,13,15-17,22H,4H2,1-3,5H3
InChIKeyGDZUNXYZSHAMFN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=2C=CC3OCCC3CCC1CC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Bejaranoa  Bejaranoa balansae Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calea  Calea hispida Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Calea  Calea pilosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Conocliniopsis  Conocliniopsis prasiifolia Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Trichogonia  Trichogonia villosa Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Trichogonia  Trichogonia villosa Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number49
Heavy atom number27
Bond count29
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1.08
Alogp1.82
Alogp23.3
Apol 55.4834
Bpol 32.6726
EccentricConnectivityIndexDescriptor 442
FmfDescriptor 0.5185
Fsp3 0.45
FragmentComplexityDescriptor 1899.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1559
Xlogp 1.107
ZagrebIndex 148
TopoPSA 99.13