Q105156525

[object Object]
Name2-hydroxy-1-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]anthracene-9,10-dione
WikidataQ105156525
Mol. formulaC27H30O14
CAS registry number-
Mol. weight578.5198

Representations

Temporary LOTUS idLTS0025307
Name2-hydroxy-1-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]anthracene-9,10-dione
Canonical SMILESCOc1c(O)c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc2c1C(=O)c1ccccc1C2=O
2D SMILESCOc1c(O)c(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc2c1C(=O)c1ccccc1C2=O
IUPAC name2-hydroxy-1-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione
InChIInChI=1S/C27H30O14/c1-9-16(28)21(33)23(35)26(39-9)38-8-14-19(31)22(34)24(36)27(41-14)40-13-7-12-15(25(37-2)20(13)32)18(30)11-6-4-3-5-10(11)17(12)29/h3-7,9,14,16,19,21-24,26-28,31-36H,8H2,1-2H3
InChIKeyLSHRRCYSPUVUGQ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)Cc3ccccc3C2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Galium  Galium sinaicum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
PolyketidesPolycyclic aromatic polyketidesAnthraquinones and anthrones

Molecular Properties

Total atom number71
Heavy atom number41
Bond count45
Number of carbons27
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.05
Alogp-0.51
Alogp20.26
Apol 78.7518
Bpol 44.2922
EccentricConnectivityIndexDescriptor 1233
FmfDescriptor 0.7073
Fsp3 0.4815
FragmentComplexityDescriptor 3985.14
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 3
WienerPathNumber5802
Xlogp -0.197
ZagrebIndex 226
TopoPSA 221.9