Q105210090

[object Object]
Name9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-7,9-dien-2-yl 2-(hydroxymethyl)but-2-enoate
WikidataQ105210090
Mol. formulaC20H24O7
CAS registry number-
Mol. weight376.4011

Representations

Temporary LOTUS idLTS0173037
Name9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-7,9-dien-2-yl 2-(hydroxymethyl)but-2-enoate
Canonical SMILESC=C1C(=O)OC2C=C(CO)C=CC3OC3(C)CC(OC(=O)C(=CC)CO)C12
2D SMILESC=C1C(=O)OC2C=C(CO)C=CC3OC3(C)CC(OC(=O)C(=CC)CO)C12
IUPAC name9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradeca-7,9-dien-2-yl 2-(hydroxymethyl)but-2-enoate
InChIInChI=1S/C20H24O7/c1-4-13(10-22)19(24)26-15-8-20(3)16(27-20)6-5-12(9-21)7-14-17(15)11(2)18(23)25-14/h4-7,14-17,21-22H,2,8-10H2,1,3H3
InChIKeyPJPPGFOTUNLSNL-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC3OC3C=CC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Liatris  Liatris punctata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number51
Heavy atom number27
Bond count29
Number of carbons20
Minimal number of rings3
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.97
Alogp0.87
Alogp20.75
Apol 56.817
Bpol 33.901
EccentricConnectivityIndexDescriptor 473
FmfDescriptor 0.5185
Fsp3 0.5
FragmentComplexityDescriptor 2107.07
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1673
Xlogp 0.656
ZagrebIndex 144
TopoPSA 105.59