Q105115010

[object Object]
Name(19s)-19-ethyl-19-hydroxy-8-methoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
WikidataQ105115010
Mol. formulaC27H28N2O11
CAS registry number-
Mol. weight556.5191

Representations

Temporary LOTUS idLTS0226941
Name(19s)-19-ethyl-19-hydroxy-8-methoxy-7-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
Canonical SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3nc2-1
2D SMILESCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)c(OC4OC(CO)C(O)C(O)C4O)ccc3nc2-1
IUPAC name(19S)-19-ethyl-19-hydroxy-8-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
InChIInChI=1S/C27H28N2O11/c1-3-27(36)14-7-16-19-11(8-29(16)24(34)13(14)10-38-26(27)35)6-12-15(28-19)4-5-17(23(12)37-2)39-25-22(33)21(32)20(31)18(9-30)40-25/h4-7,18,20-22,25,30-33,36H,3,8-10H2,1-2H3/t18-,20-,21+,22-,25-,27+/m1/s1
InChIKeyIKXVTCBCZXAVDP-JGPVVIQESA-N
Deep SMILEScould not be computed
Murcko Frameworkn1c2ccccc2cc3c1C4=CC5=C(COCC5)CN4C3

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Ophiorrhiza  Ophiorrhiza pumila Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Ophiorrhiza  Ophiorrhiza pumila Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsPyrroloquinoline alkaloids

Molecular Properties

Total atom number68
Heavy atom number40
Bond count45
Number of carbons27
Minimal number of rings6
Maximal number of rings15

Molecular Descriptors

NP-likeness score 1.34
Alogp0.98
Alogp20.96
Apol 77.2122
Bpol 43.4898
EccentricConnectivityIndexDescriptor 1167
FmfDescriptor 0.7
Fsp3 0.4444
FragmentComplexityDescriptor 3769.13
PetitjeanNumber 0.4706
LipinskiRuleOf5Failures 1
WienerPathNumber5344
Xlogp 0.843
ZagrebIndex 230
TopoPSA 190.03