LOTUS: Natural Products Online

Q105177097

[object Object]

Name	1-({3-ethyl-9,10-dimethoxy-1h,2h,3h,4h,6h,7h,11bh-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-3,4-dihydroisoquinolin-6-ol
Wikidata	Q105177097
Mol. formula	C28H36N2O4
CAS registry number	-
Mol. weight	464.5975

Representations

Temporary LOTUS id	LTS0273378
Name	1-({3-ethyl-9,10-dimethoxy-1h,2h,3h,4h,6h,7h,11bh-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-3,4-dihydroisoquinolin-6-ol
Canonical SMILES	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21
2D SMILES	CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21
IUPAC name	1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-7-methoxy-3,4-dihydroisoquinolin-6-ol
InChI	InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3
InChIKey	NCALAYAMQHIWMN-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	N1=C(c2ccccc2CC1)CC3CCN4CCc5ccccc5C4C3

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Pogonopus	Pogonopus speciosus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cornaceae	Alangium	Alangium lamarckii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cornaceae	Alangium	Alangium lamarckii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rubiaceae	Carapichea	Carapichea ipecacuanha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Cornaceae	Alangium	Alangium lamarckii

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Tyrosine alkaloids	Isoquinoline alkaloids

Molecular Properties

Total atom number	70
Heavy atom number	34
Bond count	38
Number of carbons	28
Minimal number of rings	5
Maximal number of rings	9

Molecular Descriptors

NP-likeness score	1
Alogp	4.92
Alogp2	24.23
Apol	78.6925
Bpol	48.4035
EccentricConnectivityIndexDescriptor	864
FmfDescriptor	0.7353
Fsp3	0.5357
FragmentComplexityDescriptor	4354.06
PetitjeanNumber	0.4667
LipinskiRuleOf5Failures	0
WienerPathNumber	3390
Xlogp	3.97
ZagrebIndex	186
TopoPSA	63.52