Q27106160

[object Object]
NameChromolaenide
WikidataQ27106160
Mol. formulaC22H28O7
CAS registry number-
Mol. weight404.4544

Representations

Temporary LOTUS idLTS0048492
NameChromolaenide
Canonical SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12
2D SMILESC=C1C(=O)OC2C=C(C)C(OC(C)=O)CC=C(C)CC(OC(=O)C(C)=CCO)C12
IUPAC name(3aR,4R,9S,11aR)-9-(acetyloxy)-6,10-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2E)-4-hydroxy-2-methylbut-2-enoate
InChIInChI=1S/C22H28O7/c1-12-6-7-17(27-16(5)24)14(3)11-19-20(15(4)22(26)29-19)18(10-12)28-21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6+,13-8+,14-11-/t17-,18+,19+,20+/m0/s1
InChIKeyFOCCASNSHDSZLN-CGZYOCHMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CCC2CCC=CCCC=CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatorium  Eupatorium altissimum Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratina  Ageratina altissima Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Hymenopappus  Hymenopappus newberryi Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Chromolaena  Chromolaena glaberrima Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatorium  Eupatorium chinense Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatorium  Eupatorium glehni Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Disynaphia  Disynaphia multicrenulata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eupatorium  Eupatorium cannabinum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number57
Heavy atom number29
Bond count30
Number of carbons22
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.98
Alogp2.9
Alogp28.43
Apol 63.0042
Bpol 39.2318
EccentricConnectivityIndexDescriptor 593
FmfDescriptor 0.4483
Fsp3 0.5
FragmentComplexityDescriptor 2552.07
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber2144
Xlogp 1.477
ZagrebIndex 144
TopoPSA 99.13