Q105161300

[object Object]
Name3,6-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one
WikidataQ105161300
Mol. formulaC20H26O4
CAS registry number-
Mol. weight330.4188

Representations

Temporary LOTUS idLTS0107670
Name3,6-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one
Canonical SMILESCC(C)c1cc(O)c2c(c1O)C1CC3C(C)(C)CCCC23C(=O)O1
2D SMILESCC(C)c1cc(O)c2c(c1O)C1CC3C(C)(C)CCCC23C(=O)O1
IUPAC name3,6-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one
InChIInChI=1S/C20H26O4/c1-10(2)11-8-12(21)16-15(17(11)22)13-9-14-19(3,4)6-5-7-20(14,16)18(23)24-13/h8,10,13-14,21-22H,5-7,9H2,1-4H3
InChIKeyMCMQSPNBTJWIEO-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23c4ccccc4C1CC3CCCC2

Organism taxonomy


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

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

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsAbietane diterpenoids

Molecular Properties

Total atom number50
Heavy atom number24
Bond count27
Number of carbons20
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.07
Alogp4.34
Alogp218.81
Apol 55.7446
Bpol 31.2974
EccentricConnectivityIndexDescriptor 362
FmfDescriptor 0.6667
Fsp3 0.65
FragmentComplexityDescriptor 2257.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 1
WienerPathNumber1080
Xlogp 5.37
ZagrebIndex 144
TopoPSA 66.76