LOTUS: Natural Products Online

Q105258621

[object Object]

Name	(23r)-13-methoxy-5,7-dioxa-19-azahexacyclo[15.7.0.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶.0¹⁹,²³]tetracosa-1(17),2(10),3,8,11(16),12,14-heptaene
Wikidata	Q105258621
Mol. formula	C22H21NO3
CAS registry number	-
Mol. weight	347.4079

Representations

Temporary LOTUS id	LTS0175343
Name	(23r)-13-methoxy-5,7-dioxa-19-azahexacyclo[15.7.0.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶.0¹⁹,²³]tetracosa-1(17),2(10),3,8,11(16),12,14-heptaene
Canonical SMILES	COc1ccc2c3c(c4cc5c(cc4c2c1)OCO5)C[C@H]1CCCN1C3
2D SMILES	COc1ccc2c3c(c4cc5c(cc4c2c1)OCO5)CC1CCCN1C3
IUPAC name	(23R)-13-methoxy-5,7-dioxa-19-azahexacyclo[15.7.0.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶.0¹⁹,²³]tetracosa-1(17),2(10),3,8,11(16),12,14-heptaene
InChI	InChI=1S/C22H21NO3/c1-24-14-4-5-15-17(8-14)19-10-22-21(25-12-26-22)9-18(19)16-7-13-3-2-6-23(13)11-20(15)16/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3/t13-/m1/s1
InChIKey	SQVBRXGPXHOUAI-CYBMUJFWSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2cc3c4ccccc4c5c(c3cc2OC1)CC6N(C5)CCC6

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Cryptocarya	Cryptocarya oubatchensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Ficus	Ficus septica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Ficus	Ficus septica

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Lysine alkaloids	Indolizidine alkaloids

Molecular Properties

Total atom number	47
Heavy atom number	26
Bond count	31
Number of carbons	22
Minimal number of rings	6
Maximal number of rings	22

Molecular Descriptors

NP-likeness score	1
Alogp	4.04
Alogp2	16.29
Apol	56.2287
Bpol	30.6853
EccentricConnectivityIndexDescriptor	476
FmfDescriptor	0.9231
Fsp3	0.3636
FragmentComplexityDescriptor	2054.04
PetitjeanNumber	0.4
LipinskiRuleOf5Failures	0
WienerPathNumber	1433
Xlogp	4.098
ZagrebIndex	156
TopoPSA	30.93