Q105151464

[object Object]
Name3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-triene-9,15-dione
WikidataQ105151464
Mol. formulaC20H24O5
CAS registry number-
Mol. weight344.4023

Representations

Temporary LOTUS idLTS0108289
Name3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-triene-9,15-dione
Canonical SMILESCC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(=O)C2OC3=O
2D SMILESCC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(=O)C2OC3=O
IUPAC name3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-triene-9,15-dione
InChIInChI=1S/C20H24O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,16-17,21-22H,5-7H2,1-4H3
InChIKeyLGMZDFRDZKIULZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23c4ccccc4C1CC3CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Salvia  Salvia mellifera Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsAbietane diterpenoids

Molecular Properties

Total atom number49
Heavy atom number25
Bond count28
Number of carbons20
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.09
Alogp3.54
Alogp212.54
Apol 55.213
Bpol 30.069
EccentricConnectivityIndexDescriptor 375
FmfDescriptor 0.64
Fsp3 0.6
FragmentComplexityDescriptor 2104.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber1188
Xlogp 3.839
ZagrebIndex 150
TopoPSA 83.83