Q105297402

[object Object]
NameMethyl (4s,5r,6s)-4-{[(1r)-6,7-dihydroxy-2-[(2z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-5-ethenyl-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate
WikidataQ105297402
Mol. formulaC35H41NO14
CAS registry number-
Mol. weight699.6997

Representations

Temporary LOTUS idLTS0129664
NameMethyl (4s,5r,6s)-4-{[(1r)-6,7-dihydroxy-2-[(2z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1h-isoquinolin-1-yl]methyl}-5-ethenyl-6-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4h-pyran-3-carboxylate
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]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(=O)/C=C\c1ccc(OC)c(O)c1
2D SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2cc(O)c(O)cc2CCN1C(=O)C=Cc1ccc(OC)c(O)c1
IUPAC namemethyl (2S,3R,4S)-4-{[(1R)-6,7-dihydroxy-2-[(2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-3-ethenyl-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
InChIInChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-25(39)24(38)12-18(20)9-10-36(23)29(41)8-6-17-5-7-27(46-2)26(40)11-17/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3/b8-6-/t19-,21+,23-,28-,30-,31+,32-,34+,35-/m1/s1
InChIKeyVUSIBFWZLQTQTA-DKUUBSNTSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1C=CC(CC1)CC2c3ccccc3CCN2CC=Cc4ccccc4

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Rubiaceae  Carapichea  Carapichea ipecacuanha Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsIsoquinoline alkaloids

Molecular Properties

Total atom number91
Heavy atom number50
Bond count54
Number of carbons35
Minimal number of rings5
Maximal number of rings6

Molecular Descriptors

NP-likeness score 0.95
Alogp0.99
Alogp20.97
Apol 101.2665
Bpol 58.2975
EccentricConnectivityIndexDescriptor 1594
FmfDescriptor 0.66
Fsp3 0.4286
FragmentComplexityDescriptor 6575.15
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber9565
Xlogp 1.905
ZagrebIndex 264
TopoPSA 225.14