Q105024545

[object Object]
Name13-hydroxy-4,9-dimethyl-13-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridec-3-en-5-one
WikidataQ105024545
Mol. formulaC21H30O9
CAS registry number-
Mol. weight426.4583

Representations

Temporary LOTUS idLTS0208310
Name13-hydroxy-4,9-dimethyl-13-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridec-3-en-5-one
Canonical SMILESCC1=C2CC3C(C)(CC2OC1=O)C1CC1C3(O)COC1OC(CO)C(O)C(O)C1O
2D SMILESCC1=C2CC3C(C)(CC2OC1=O)C1CC1C3(O)COC1OC(CO)C(O)C(O)C1O
IUPAC name13-hydroxy-4,9-dimethyl-13-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-6-oxatetracyclo[7.4.0.0³,⁷.0¹⁰,¹²]tridec-3-en-5-one
InChIInChI=1S/C21H30O9/c1-8-9-3-14-20(2,5-12(9)29-18(8)26)10-4-11(10)21(14,27)7-28-19-17(25)16(24)15(23)13(6-22)30-19/h10-17,19,22-25,27H,3-7H2,1-2H3
InChIKeyGZRHERDSMGVGTP-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC=C2CC3CC4CC4C3CC12

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Chloranthaceae  Sarcandra  Sarcandra glabra Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsSesquiterpenoidsCycloeudesmane sesquiterpenoids

Molecular Properties

Total atom number60
Heavy atom number30
Bond count34
Number of carbons21
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 1.32
Alogp-0.79
Alogp20.63
Apol 64.1818
Bpol 39.5022
EccentricConnectivityIndexDescriptor 676
FmfDescriptor 0.7
Fsp3 0.8571
FragmentComplexityDescriptor 3226.09
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber2346
Xlogp -0.602
ZagrebIndex 180
TopoPSA 145.91