LOTUS: Natural Products Online

Q72464873

[object Object]

Name	16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
Wikidata	Q72464873
Mol. formula	C20H19NO4
CAS registry number	-
Mol. weight	337.3699

Representations

Temporary LOTUS id	LTS0179418
Name	16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
Canonical SMILES	COc1cc2cc3c4c(cc5c(c4c2cc1OC)OCO5)CCN3C
2D SMILES	COc1cc2cc3c4c(cc5c(c4c2cc1OC)OCO5)CCN3C
IUPAC name	16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,12,14(19),15,17-heptaene
InChI	InChI=1S/C20H19NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h6-9H,4-5,10H2,1-3H3
InChIKey	HIZKFQOZVOUKDP-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2cc3c4c(cc5ccccc5c4c2OC1)NCC3

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Lindera	Lindera megaphylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Ocotea	Ocotea macropoda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Ocotea	Ocotea macropoda

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Cissampelos	Cissampelos pareira

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Papaveraceae	Glaucium	Glaucium oxylobum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Papaveraceae	Glaucium	Glaucium corniculatum

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Tyrosine alkaloids	Aporphine alkaloids

Molecular Properties

Total atom number	44
Heavy atom number	25
Bond count	29
Number of carbons	20
Minimal number of rings	5
Maximal number of rings	19

Molecular Descriptors

NP-likeness score	1
Alogp	3.62
Alogp2	13.1
Apol	52.1771
Bpol	30.4149
EccentricConnectivityIndexDescriptor	426
FmfDescriptor	0.8
Fsp3	0.3
FragmentComplexityDescriptor	1704.05
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	1261
Xlogp	4.048
ZagrebIndex	146
TopoPSA	40.16