Q105278509

[object Object]
NameN-methyl-n-[(10s,12s,16r)-3,5,14-trimethoxy-13-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[9.5.0.0²,⁷.0¹²,¹⁶]hexadeca-1(11),2,4,6,14-pentaen-10-yl]acetamide
WikidataQ105278509
Mol. formulaC28H35NO11
CAS registry number-
Mol. weight561.5787

Representations

Temporary LOTUS idLTS0255588
NameN-methyl-n-[(10s,12s,16r)-3,5,14-trimethoxy-13-oxo-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[9.5.0.0²,⁷.0¹²,¹⁶]hexadeca-1(11),2,4,6,14-pentaen-10-yl]acetamide
Canonical SMILESCOC1=C[C@H]2C3=C([C@H]2C1=O)[C@@H](N(C)C(C)=O)CCc1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c13
2D SMILESCOC1=CC2C3=C(C2C1=O)C(N(C)C(C)=O)CCc1cc(OC)c(OC2OC(CO)C(O)C(O)C2O)c(OC)c13
IUPAC nameN-methyl-N-[(10S,12S,16R)-3,5,14-trimethoxy-13-oxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[9.5.0.0²,⁷.0¹²,¹⁶]hexadeca-1(11),2,4,6,14-pentaen-10-yl]acetamide
InChIInChI=1S/C28H35NO11/c1-11(31)29(2)14-7-6-12-8-16(37-4)26(40-28-25(35)24(34)23(33)17(10-30)39-28)27(38-5)18(12)19-13-9-15(36-3)22(32)20(13)21(14)19/h8-9,13-14,17,20,23-25,28,30,33-35H,6-7,10H2,1-5H3/t13-,14-,17+,20-,23+,24-,25+,28-/m0/s1
InChIKeyUSTNADWJYOCTQA-VSOSOMBCSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc2c(c1)C3=C(CCC2)C4CC=CC34

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Colchicaceae  Colchicum  Colchicum autumnale Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsPhenethylisoquinoline alkaloids

Molecular Properties

Total atom number75
Heavy atom number40
Bond count44
Number of carbons28
Minimal number of rings5
Maximal number of rings11

Molecular Descriptors

NP-likeness score 0.96
Alogp-0.78
Alogp20.61
Apol 82.5398
Bpol 51.7382
EccentricConnectivityIndexDescriptor 946
FmfDescriptor 0.575
Fsp3 0.5714
FragmentComplexityDescriptor 4681.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 1
WienerPathNumber4777
Xlogp -0.686
ZagrebIndex 222
TopoPSA 164.45