Q104994470

[object Object]
Name3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
WikidataQ104994470
Mol. formulaC22H32O6
CAS registry number-
Mol. weight392.4867

Representations

Temporary LOTUS idLTS0064872
Name3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
Canonical SMILESC=C1C(=O)C23CC1CC(O)C2C1(C)C(O)CC(OC(C)=O)C(C)(C)C1C(O)C3
2D SMILESC=C1C(=O)C23CC1CC(O)C2C1(C)C(O)CC(OC(C)=O)C(C)(C)C1C(O)C3
IUPAC name3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate
InChIInChI=1S/C22H32O6/c1-10-12-6-13(24)18-21(5)15(26)7-16(28-11(2)23)20(3,4)17(21)14(25)9-22(18,8-12)19(10)27/h12-18,24-26H,1,6-9H2,2-5H3
InChIKeyFFIXBFRNWSCZIU-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1CCC2C(C1)CCC34CCC(CCC23)C4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon excisus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon inflexus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Isodon  Isodon inflexus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsKaurane and Phyllocladane diterpenoids

Molecular Properties

Total atom number60
Heavy atom number28
Bond count31
Number of carbons22
Minimal number of rings4
Maximal number of rings10

Molecular Descriptors

NP-likeness score 1.07
Alogp0.62
Alogp20.39
Apol 64.8694
Bpol 38.8146
EccentricConnectivityIndexDescriptor 495
FmfDescriptor 0.5714
Fsp3 0.8182
FragmentComplexityDescriptor 3213.06
PetitjeanNumber 0.4545
LipinskiRuleOf5Failures 0
WienerPathNumber1633
Xlogp 0.618
ZagrebIndex 168
TopoPSA 104.06