Q104919095

[object Object]
Name3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl)cyclohex-2-en-1-one
WikidataQ104919095
Mol. formulaC19H30O8
CAS registry number-
Mol. weight386.4374

Representations

Temporary LOTUS idLTS0088305
Name3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl)cyclohex-2-en-1-one
Canonical SMILESCC(C=CC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
2D SMILESCC(C=CC1C(CO)=CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O
IUPAC name3-(hydroxymethyl)-5,5-dimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl)cyclohex-2-en-1-one
InChIInChI=1S/C19H30O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3
InChIKeyAURHKHAKYLTFJN-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CCCCC1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Ophiorrhiza  Ophiorrhiza pumila Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lauraceae  Laurus  Laurus nobilis Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Equisetaceae  Equisetum  Equisetum ramosissimum 
Ref:

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Macaranga  Macaranga tanarius Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Equisetaceae  Equisetum  Equisetum ramosissimum 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsApocarotenoidsMegastigmanes

Molecular Properties

Total atom number57
Heavy atom number27
Bond count28
Number of carbons19
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 1.03
Alogp-0.78
Alogp20.6
Apol 59.8598
Bpol 37.5862
EccentricConnectivityIndexDescriptor 573
FmfDescriptor 0.5926
Fsp3 0.7368
FragmentComplexityDescriptor 2662.08
PetitjeanNumber 0.4615
LipinskiRuleOf5Failures 0
WienerPathNumber1964
Xlogp -0.388
ZagrebIndex 138
TopoPSA 136.68