Q105188279

[object Object]
Name(1r,2r,4r,4as,5s,8as)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2h-naphthalene-1,4-diol
WikidataQ105188279
Mol. formulaC20H32O4
CAS registry number-
Mol. weight336.4664

Representations

Temporary LOTUS idLTS0266789
Name(1r,2r,4r,4as,5s,8as)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2h-naphthalene-1,4-diol
Canonical SMILESC[C@@H]1C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
2D SMILESCC1CC(O)C2C(C)(CO)CCCC2(C)C1(O)CCc1ccoc1
IUPAC name(1R,2R,4R,4aS,5S,8aS)-1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-decahydronaphthalene-1,4-diol
InChIInChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
InChIKeyNZMHIKFTAXRIDL-FQFOHHTNSA-N
Deep SMILEScould not be computed
Murcko Frameworko1ccc(c1)CCC2CCCC3CCCCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Marrubium  Marrubium vulgare Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Marrubium  Marrubium vulgare Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsDiterpenoidsLabdane diterpenoids

Molecular Properties

Total atom number56
Heavy atom number24
Bond count26
Number of carbons20
Minimal number of rings3
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.27
Alogp2.72
Alogp27.42
Apol 59.7454
Bpol 36.8986
EccentricConnectivityIndexDescriptor 393
FmfDescriptor 0.7083
Fsp3 0.8
FragmentComplexityDescriptor 2812.04
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1178
Xlogp 2.383
ZagrebIndex 134
TopoPSA 73.83