LOTUS: Natural Products Online

Q27106337

[object Object]

Name	(1r,14s)-20,25-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaene-6,21-diol
Wikidata	Q27106337
Mol. formula	C35H36N2O6
CAS registry number	-
Mol. weight	580.6715

Representations

Temporary LOTUS id	LTS0157702
Name	(1r,14s)-20,25-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaene-6,21-diol
Canonical SMILES	COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3NCC2)N(C)CC4
2D SMILES	COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3NCC2)N(C)CC4
IUPAC name	(1R,14S)-20,25-dimethoxy-15-methyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.2⁹,¹².1³,⁷.1¹⁴,¹⁸.0²⁷,³¹.0²²,³³]hexatriaconta-3,5,7(36),9,11,18(33),19,21,24(32),25,27(31),34-dodecaene-6,21-diol
InChI	InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/t26-,27+/m1/s1
InChIKey	AKGWXHYTRBFUAD-SXOMAYOGSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc(cc2)CC3NCCc4cccc(Oc5ccc6c(c5)C(NCC6)Cc7cccc1c7)c43

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Pycnarrhena	Pycnarrhena ozantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Pachygone	Pachygone dasycarpa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Atherospermataceae	Daphnandra	Daphnandra micrantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Pachygone	Pachygone loyaltiensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Annonaceae	Guatteria	Guatteria guianensis

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Menispermaceae	Cocculus	Cocculus trilobus
Eukaryota	Viridiplantae	Streptophyta	Menispermaceae	Cocculus	Cocculus orbiculatus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Cocculus	Cocculus orbiculatus
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Cocculus	Cocculus trilobus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Cocculus	Cocculus pendulus

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Menispermaceae	Cocculus	Cocculus pendulus
Plantae	Tracheophyta	Menispermaceae	Cocculus	Cocculus pendulus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Atherospermataceae	Daphnandra	Daphnandra micrantha

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Tyrosine alkaloids	Isoquinoline alkaloids

Molecular Properties

Total atom number	79
Heavy atom number	43
Bond count	49
Number of carbons	35
Minimal number of rings	7
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1
Alogp	6.18
Alogp2	38.2
Apol	92.6165
Bpol	49.6595
EccentricConnectivityIndexDescriptor	1095
FmfDescriptor	0.8372
Fsp3	0.3143
FragmentComplexityDescriptor	5419.08
PetitjeanNumber	0.4
LipinskiRuleOf5Failures	1
WienerPathNumber	5548
Xlogp	4.609
ZagrebIndex	242
TopoPSA	92.65