Molecule

Obaberine; O7'-De-Me, N2-de-Me

AlkaPlorer ID: AK304413

Synonym: Daphnandrine, 12-O-Methyldaphnoline

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(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol

Structure

SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)CC1C3=C(C=C(OC)C(O)=C3OC3=C(OC)C=C4CCNC(C2)C4=C3)CCN1C

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

Reference

139. Alkaloids of Daphnandra species. Part IV. Observations on repanduline

PubChem CID: 3472077

CAS: 1183-76-2

LOTUS: LTS0182400

COCONUT: CNP0250201.2

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Daphnandra micrantha	Daphnandra	Atherospermataceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stephania erecta	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cyclea barbata	Cyclea	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Doryphora aromatica	Doryphora	Atherospermataceae	Laurales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 594.7080000000001

TPSA？: 81.65

MolLogP？: 6.517200000000006

Number of H-Donors: 2

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi