LOTUS: Natural Products Online

Q104667331

Name	(6s,8s,13s)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol
Wikidata	Q104667331
Mol. formula	C24H39NO5
CAS registry number	-
Mol. weight	421.5711

Representations

Temporary LOTUS id	LTS0241059
Name	(6s,8s,13s)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol
Canonical SMILES	CCN1C[C@]2(COC)CCC(OC)C34C5CC6C(O)C5[C@](O)(C[C@@H]6OC)C(CC32)C14
2D SMILES	CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O
IUPAC name	(6S,8S,13S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol
InChI	InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13?,14?,15?,16-,17?,18?,19?,20?,21?,22-,23-,24?/m0/s1
InChIKey	BDCURAWBZJMFIK-QKNOXMJZSA-N
Deep SMILES	could not be computed
Murcko Framework	N1CC2CCCC34C1C(CC23)C5CCC6CC5C4C6

Organism taxonomy

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum nemorum

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum transsectum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum transsectum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum transsectum

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum nemorum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum nemorum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum sczukinii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum sczukinii

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum sczukinii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum tauricum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum tauricum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Delphinium	Delphinium gueneri

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Delphinium	Delphinium gueneri

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum japonicum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum japonicum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum japonicum
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum variegatum

Ref:

Kingdom	Family	Genus	Species
Plantae	Ranunculaceae	Aconitum	Aconitum carmichaelii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum carmichaelii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum carmichaelii

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum sanyoense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum sanyoense

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum sanyoense

Ref:

Kingdom	Family	Genus	Species
Plantae	Ranunculaceae	Aconitum	Aconitum carmichaelii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum carmichaelii

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum carmichaelii

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum hemsleyanum

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum jaluense

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum jaluense

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum jaluense

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum episcopale

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum episcopale

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum episcopale

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum columbianum

Kingdom	Family	Genus	Species
Plantae	Ranunculaceae	Aconitum	Aconitum columbianum

Family	Genus	Species
Ranunculaceae	Aconitum	Aconitum columbianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum columbianum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum columbianum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum columbianum

Ref:

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum gymnandrum

Ref:

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Ranunculaceae	Aconitum	Aconitum legendrei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum legendrei

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Ranunculaceae	Aconitum	Aconitum legendrei

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum dolichorhynchum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum kongboense

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum talassicum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum forrestii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum racemulosum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum nasutum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum carmichaelii

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum vilmorinianum

Ref:

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Ranunculaceae	Aconitum	Aconitum vilmorinianum

Ref:

Chemical ontology

Pathway	Superclass	Class
Alkaloids\|Alkaloids	Pseudoalkaloids (transamidation)\|Pseudoalkaloids	Terpenoid alkaloids\|Terpenoid alkaloids

Molecular Properties

Total atom number	69
Heavy atom number	30
Bond count	35
Number of carbons	24
Minimal number of rings	6
Maximal number of rings	34

Molecular Descriptors

NP-likeness score	1.22
Alogp	-0.32
Alogp2	0.1
Apol	73.3549
Bpol	50.3631
EccentricConnectivityIndexDescriptor	536
FmfDescriptor	0.6333
Fsp3	1
FragmentComplexityDescriptor	4606.06
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	1833
Xlogp	0.775
ZagrebIndex	188
TopoPSA	71.39

Kingdom	Superclass	Class	Direct Parent
Organic compounds	Lipids and lipid-like molecules	Prenol lipids	Aconitane-type diterpenoid alkaloids