Q104967230

[object Object]
NameMethyl (1s,4as,7s,7as)-7-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate
WikidataQ104967230
Mol. formulaC26H32O12
CAS registry number-
Mol. weight536.5261

Representations

Temporary LOTUS idLTS0262892
NameMethyl (1s,4as,7s,7as)-7-({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylate
Canonical SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](COC(=O)/C=C/c3ccc(O)cc3)CC[C@H]12
2D SMILESCOC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)C=Cc3ccc(O)cc3)CCC12
IUPAC namemethyl (1S,4aS,7S,7aS)-7-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
InChIInChI=1S/C26H32O12/c1-34-24(33)17-12-36-25(38-26-23(32)22(31)21(30)18(10-27)37-26)20-14(5-8-16(17)20)11-35-19(29)9-4-13-2-6-15(28)7-3-13/h2-4,6-7,9,12,14,16,18,20-23,25-28,30-32H,5,8,10-11H2,1H3/b9-4+/t14-,16-,18-,20-,21-,22+,23-,25+,26+/m1/s1
InChIKeyCOQOXCPEJJIULA-UZXSJDMESA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC2CCC(COCC=Cc3ccccc3)C2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Adoxaceae  Viburnum  Viburnum luzonicum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number70
Heavy atom number38
Bond count41
Number of carbons26
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 0.99
Alogp0.17
Alogp20.03
Apol 76.7214
Bpol 46.4786
EccentricConnectivityIndexDescriptor 1138
FmfDescriptor 0.7105
Fsp3 0.5385
FragmentComplexityDescriptor 3923.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5043
Xlogp 1.34
ZagrebIndex 198
TopoPSA 181.44