Q104916411

[object Object]
Name1-{[(2s,3r,4r)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]methyl}-9h-pyrido[3,4-b]indole-3-carboxylic acid
WikidataQ104916411
Mol. formulaC28H30N2O11
CAS registry number-
Mol. weight570.5457

Representations

Temporary LOTUS idLTS0088982
Name1-{[(2s,3r,4r)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2h-pyran-4-yl]methyl}-9h-pyrido[3,4-b]indole-3-carboxylic acid
Canonical SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@@H]1Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12
2D SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1Cc1nc(C(=O)O)cc2c1[nH]c1ccccc12
IUPAC name1-{[(2S,3R,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-9H-pyrido[3,4-b]indole-3-carboxylic acid
InChIInChI=1S/C28H30N2O11/c1-3-12-14(8-18-21-15(9-19(29-18)25(35)36)13-6-4-5-7-17(13)30-21)16(26(37)38-2)11-39-27(12)41-28-24(34)23(33)22(32)20(10-31)40-28/h3-7,9,11-12,14,20,22-24,27-28,30-34H,1,8,10H2,2H3,(H,35,36)/t12-,14-,20-,22-,23+,24-,27+,28+/m1/s1
InChIKeyAPMZCJQXEGDAIT-DMAPNUNASA-N
Deep SMILEScould not be computed
Murcko Frameworkn1ccc2c3ccccc3[nH]c2c1CC4C=COCC4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Apocynaceae  Ochrosia  Ochrosia moorei Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Loganiaceae  Strychnos  Strychnos mellodora Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Chimarrhis  Chimarrhis turbinata Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTryptophan alkaloidsCarboline alkaloids

Molecular Properties

Total atom number71
Heavy atom number41
Bond count45
Number of carbons28
Minimal number of rings5
Maximal number of rings8

Molecular Descriptors

NP-likeness score 1.19
Alogp0.69
Alogp20.47
Apol 80.3058
Bpol 44.3562
EccentricConnectivityIndexDescriptor 1047
FmfDescriptor 0.6585
Fsp3 0.3929
FragmentComplexityDescriptor 3985.13
PetitjeanNumber 0.4667
LipinskiRuleOf5Failures 3
WienerPathNumber5400
Xlogp 1.317
ZagrebIndex 222
TopoPSA 200.89