LOTUS: Natural Products Online

Q105234924

[object Object]

Name	6,20,25-trimethoxy-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-dodecaen-21-ol
Wikidata	Q105234924
Mol. formula	C36H38N2O6
CAS registry number	-
Mol. weight	594.6981

Representations

Temporary LOTUS id	LTS0182400
Name	6,20,25-trimethoxy-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-dodecaen-21-ol
Canonical SMILES	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCNC4C2)CCN1C
2D SMILES	COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCNC4C2)CCN1C
IUPAC name	6,20,25-trimethoxy-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-dodecaen-21-ol
InChI	InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3
InChIKey	REKCBEFSIKOPTD-UHFFFAOYSA-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	Atherospermataceae	Daphnandra	Daphnandra micrantha

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Menispermaceae	Caryomene	Caryomene olivascens

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	82
Heavy atom number	44
Bond count	50
Number of carbons	36
Minimal number of rings	7
Maximal number of rings	14

Molecular Descriptors

NP-likeness score	1
Alogp	6.43
Alogp2	41.36
Apol	95.7101
Bpol	53.7619
EccentricConnectivityIndexDescriptor	1160
FmfDescriptor	0.8182
Fsp3	0.3333
FragmentComplexityDescriptor	5852.08
PetitjeanNumber	0.4375
LipinskiRuleOf5Failures	1
WienerPathNumber	5933
Xlogp	4.93
ZagrebIndex	246
TopoPSA	81.65