LOTUS: Natural Products Online

Q104251965

[object Object]

Name	Methyl 6,18-dimethoxy-17-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate
Wikidata	Q104251965
Mol. formula	C35H42N2O9
CAS registry number	-
Mol. weight	634.7173

Representations

Temporary LOTUS id	LTS0129950
Name	Methyl 6,18-dimethoxy-17-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate
Canonical SMILES	COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C1OC
2D SMILES	COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC
IUPAC name	methyl 6,18-dimethoxy-17-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylate
InChI	InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+
InChIKey	SZLZWPPUNLXJEA-JXMROGBWSA-N
Deep SMILES	could not be computed
Murcko Framework	O(CC=Cc1ccccc1)C2CCC3CC4c5[nH]c6ccccc6c5CCN4CC3C2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Rauvolfia	Rauvolfia serpentina

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca major

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca minor

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Aspidosperma	Aspidosperma excelsum
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Aspidosperma	Aspidosperma marcgravianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Aspidosperma	Aspidosperma marcgravianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Rauvolfia	Rauvolfia balansae
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Rauvolfia	Rauvolfia semperflorens

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Rauvolfia	Rauvolfia semperflorens
Eukaryota	Viridiplantae	Streptophyta	Apocynaceae	Rauvolfia	Rauvolfia balansae

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apocynaceae	Rauvolfia	Rauvolfia balansae
Plantae	Tracheophyta	Apocynaceae	Rauvolfia	Rauvolfia semperflorens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Ochrosia	Ochrosia alyxioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca major

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca herbacea
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca major
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca erecta

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apocynaceae	Vinca	Vinca major
Plantae	Tracheophyta	Apocynaceae	Vinca	Vinca herbacea
Plantae	Tracheophyta	Apocynaceae	Vinca	Vinca major
Plantae	Tracheophyta	Apocynaceae	Vinca	Vinca erecta

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca major

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Rauvolfia	Rauvolfia serpentina

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apocynaceae	Vinca	Vinca major

Chemical ontology

Pathway	Superclass	Class
Alkaloids\|Alkaloids	Tryptophan alkaloids\|Tryptophan alkaloids	Yohimbine-like alkaloids\|Corynanthe type

Molecular Properties

Total atom number	88
Heavy atom number	46
Bond count	51
Number of carbons	35
Minimal number of rings	6
Maximal number of rings	15

Molecular Descriptors

NP-likeness score	1.01
Alogp	4.82
Alogp2	23.2
Apol	99.0233
Bpol	63.8827
EccentricConnectivityIndexDescriptor	1647
FmfDescriptor	0.6739
Fsp3	0.4857
FragmentComplexityDescriptor	6579.11
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	2
WienerPathNumber	8298
Xlogp	3.903
ZagrebIndex	250
TopoPSA	117.78