Q105188953

[object Object]
Name3-{[(2s,3s,4r,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
WikidataQ105188953
Mol. formulaC27H30O15
CAS registry number-
Mol. weight594.5192

Representations

Temporary LOTUS idLTS0241523
Name3-{[(2s,3s,4r,5r,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Canonical SMILESCOc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1
2D SMILESCOc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1
IUPAC name3-{[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
InChIInChI=1S/C27H30O15/c1-37-12-6-13(30)17-15(7-12)39-23(10-2-4-11(29)5-3-10)24(20(17)34)41-27-25(21(35)19(33)16(8-28)40-27)42-26-22(36)18(32)14(31)9-38-26/h2-7,14,16,18-19,21-22,25-33,35-36H,8-9H2,1H3/t14-,16+,18+,19-,21+,22+,25-,26-,27-/m0/s1
InChIKeyOBDMFJQEVDKJHR-ILUBMZBASA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccccc2CC=C1c3ccccc3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Phytolaccaceae  Phytolacca  Phytolacca thyrsiflora Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavonols

Molecular Properties

Total atom number72
Heavy atom number42
Bond count46
Number of carbons27
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 1
Alogp-0.13
Alogp20.02
Apol 79.5538
Bpol 45.2502
EccentricConnectivityIndexDescriptor 1108
FmfDescriptor 0.7143
Fsp3 0.4444
FragmentComplexityDescriptor 4054.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5642
Xlogp 0.983
ZagrebIndex 228
TopoPSA 238.2