Q105308294

[object Object]
Name(2r,3r,4r,5r,6r)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
WikidataQ105308294
Mol. formulaC31H40O15
CAS registry number-
Mol. weight652.6415

Representations

Temporary LOTUS idLTS0096857
Name(2r,3r,4r,5r,6r)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILESCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)cc1O
2D SMILESCOc1ccc(CCOC2OC(CO)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O
IUPAC name(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChIInChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22-,24-,25+,26+,27-,28-,29-,30-,31-/m1/s1
InChIKeyWLWAYPFRKDSFCL-PMQRAQSFSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccccc1.c1ccccc1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Orobanchaceae  Pedicularis  Pedicularis plicata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenylethanoids (C6-C2)Cinnamic acids and derivatives

Molecular Properties

Total atom number86
Heavy atom number46
Bond count49
Number of carbons31
Minimal number of rings4
Maximal number of rings4

Molecular Descriptors

NP-likeness score 1.43
Alogp0.88
Alogp20.78
Apol 93.2617
Bpol 58.0983
EccentricConnectivityIndexDescriptor 1509
FmfDescriptor 0.6957
Fsp3 0.5161
FragmentComplexityDescriptor 5851.15
PetitjeanNumber 0.4762
LipinskiRuleOf5Failures 4
WienerPathNumber8449
Xlogp 0.048
ZagrebIndex 236
TopoPSA 223.29