Q105157173

[object Object]
Name2-({4,5-dihydroxy-2-[(4-hydroxy-6-{[2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
WikidataQ105157173
Mol. formulaC53H88O22
CAS registry number-
Mol. weight1077.2547

Representations

Temporary LOTUS idLTS0044850
Name2-({4,5-dihydroxy-2-[(4-hydroxy-6-{[2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
Canonical SMILESCC1OC(OC2C(OC3COC(OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(CO)CC85)C(O)CC67C)C4(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
2D SMILESCC1OC(OC2C(OC3COC(OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(CO)CC85)C(O)CC67C)C4(C)C)C(OC4OC(CO)C(O)C(O)C4O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
IUPAC name2-({4,5-dihydroxy-2-[(4-hydroxy-6-{[2-hydroxy-20-(hydroxymethyl)-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol
InChIInChI=1S/C53H88O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h23-46,54-66H,8-22H2,1-7H3
InChIKeyLTTSWSWZQNISIB-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1CC23CCCCC2C14CCC5C6CCCCC6CCC5C4CC3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Ardisia  Ardisia crenata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Lysimachia  Lysimachia clethroides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Ardisia  Ardisia crenata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Ardisia  Ardisia crenata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Ardisia  Ardisia mamillata Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Labisia  Labisia pumila Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Primulaceae  Myrsine  Myrsine seguinii Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsTriterpenoidsOleanane triterpenoids

Molecular Properties

Total atom number163
Heavy atom number75
Bond count84
Number of carbons53
Minimal number of rings10
Maximal number of rings24

Molecular Descriptors

NP-likeness score 1
Alogp-1.57
Alogp22.45
Apol 169.6018
Bpol 113.4462
EccentricConnectivityIndexDescriptor 3331
FmfDescriptor 0.6933
Fsp3 1
FragmentComplexityDescriptor 24034.22
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber28347
Xlogp 1.269
ZagrebIndex 444
TopoPSA 346.06