Q105352611

[object Object]
Name(9s)-6-(4-{[(1s)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-5,14-diol
WikidataQ105352611
Mol. formulaC38H42N2O8
CAS registry number-
Mol. weight654.7501

Representations

Temporary LOTUS idLTS0266212
Name(9s)-6-(4-{[(1s)-6-hydroxy-7-methoxy-2-methyl-3,4-dihydro-1h-isoquinolin-1-yl]methyl}phenoxy)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-5,14-diol
Canonical SMILESCOc1cc2c(cc1O)CCN(C)[C@H]2Cc1ccc(Oc2c(O)c(OC)cc3c2C[C@H]2c4c(c(O)c(OC)c(OC)c4-3)CCN2C)cc1
2D SMILESCOc1cc2c(cc1O)CCN(C)C2Cc1ccc(Oc2c(O)c(OC)cc3c2CC2c4c(c(O)c(OC)c(OC)c4-3)CCN2C)cc1
IUPAC name(9S)-6-(4-{[(1S)-6-hydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)-4,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene-5,14-diol
InChIInChI=1S/C38H42N2O8/c1-39-13-11-21-16-29(41)30(44-3)18-24(21)27(39)15-20-7-9-22(10-8-20)48-36-26-17-28-32-23(12-14-40(28)2)34(42)38(47-6)37(46-5)33(32)25(26)19-31(45-4)35(36)43/h7-10,16,18-19,27-28,41-43H,11-15,17H2,1-6H3/t27-,28-/m0/s1
InChIKeyYQVMBBVXIUERPW-NSOVKSMOSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccc(cc1)CC2NCCc3ccccc32)c4cccc5-c6cccc7c6C(NCC7)Cc45

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ranunculaceae  Thalictrum  Thalictrum faberi Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsTyrosine alkaloidsAporphine alkaloids

Molecular Properties

Total atom number90
Heavy atom number48
Bond count54
Number of carbons38
Minimal number of rings7
Maximal number of rings16

Molecular Descriptors

NP-likeness score 1
Alogp6.37
Alogp240.63
Apol 103.5013
Bpol 59.4547
EccentricConnectivityIndexDescriptor 1624
FmfDescriptor 0.7292
Fsp3 0.3684
FragmentComplexityDescriptor 6960.1
PetitjeanNumber 0.4737
LipinskiRuleOf5Failures 1
WienerPathNumber8880
Xlogp 4.731
ZagrebIndex 270
TopoPSA 113.32