Q105347249

[object Object]
Name13-hydroxy-3,7,12-trimethyl-13-(prop-1-en-2-yl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione
WikidataQ105347249
Mol. formulaC19H22O6
CAS registry number-
Mol. weight346.3751

Representations

Temporary LOTUS idLTS0011362
Name13-hydroxy-3,7,12-trimethyl-13-(prop-1-en-2-yl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione
Canonical SMILESC=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32
2D SMILESC=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32
IUPAC name13-hydroxy-3,7,12-trimethyl-13-(prop-1-en-2-yl)-10,14,16-trioxatetracyclo[7.5.1.1³,⁶.0¹²,¹⁵]hexadeca-5,7-diene-4,11-dione
InChIInChI=1S/C19H22O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,12-13,15,22H,1,8H2,2-5H3
InChIKeyYEIAHHGCPUIGOQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=2C=CC3OCC4COC(CC1CC2)C34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Piptolepis  Piptolepis leptospermoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Eremanthus  Eremanthus crotonoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Piptocoma  Piptocoma rufescens Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Piptocoma  Piptocoma antillana Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Paralychnophora  Paralychnophora bicolor Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsGermacrane sesquiterpenoids

Molecular Properties

Total atom number47
Heavy atom number25
Bond count28
Number of carbons19
Minimal number of rings4
Maximal number of rings12

Molecular Descriptors

NP-likeness score 1.19
Alogp1.24
Alogp21.55
Apol 52.9214
Bpol 31.7146
EccentricConnectivityIndexDescriptor 367
FmfDescriptor 0.64
Fsp3 0.5789
FragmentComplexityDescriptor 1900.06
PetitjeanNumber 0.375
LipinskiRuleOf5Failures 0
WienerPathNumber1184
Xlogp 0.353
ZagrebIndex 152
TopoPSA 82.06