Q104956558

[object Object]
Name[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3e)-4-[(1s)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
WikidataQ104956558
Mol. formulaC26H34O12
CAS registry number-
Mol. weight538.542

Representations

Temporary LOTUS idLTS0150851
Name[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3e)-4-[(1s)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Canonical SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
2D SMILESCC1=CC(=O)CC(C)(C)C1(O)C=CC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O
IUPAC name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3E)-4-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
InChIInChI=1S/C26H34O12/c1-12-7-15(27)10-25(3,4)26(12,35)6-5-13(2)37-24-22(33)21(32)20(31)18(38-24)11-36-23(34)14-8-16(28)19(30)17(29)9-14/h5-9,13,18,20-22,24,28-33,35H,10-11H2,1-4H3/b6-5+/t13-,18-,20-,21+,22-,24-,26-/m1/s1
InChIKeyCFHLLMJNDISYRP-XIXHQSTFSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.C1=CCCCC1

Organism taxonomy


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  Euphorbiaceae  Mallotus  Mallotus peltatus Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Euphorbiaceae  Mallotus  Mallotus peltatus Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsApocarotenoidsMegastigmanes

Molecular Properties

Total atom number72
Heavy atom number38
Bond count40
Number of carbons26
Minimal number of rings3
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.44
Alogp0.75
Alogp20.56
Apol 78.055
Bpol 44.833
EccentricConnectivityIndexDescriptor 1154
FmfDescriptor 0.6579
Fsp3 0.5385
FragmentComplexityDescriptor 4070.12
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 2
WienerPathNumber5231
Xlogp 0.936
ZagrebIndex 202
TopoPSA 203.44