2,7'-Cyclo-8,8'-ligna-7,7'-diene-3',4,4',5,9,9'-hexol; 9,9'-Dicarboxylic acid, bis[(4-hydroxyphenyl)ethyl]amide
AlkaPlorer ID: AK007784
Synonym: Cannabisin A
IUPAC Name: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]naphthalene-2,3-dicarboxamide
Structure
SMILES: OC(=NCCC1=CC=C(O)C=C1)C1=CC2=CC(O)=C(O)C=C2C(C2=CC=C(O)C(O)=C2)=C1C(O)=NCCC1=CC=C(O)C=C1
InChI: InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)
InChIKey: CLNINZAIEQRASP-UHFFFAOYSA-N
Reference
Cannabisin A, an arylnaphthalene lignanamide from fruits of Cannabis sativa
PubChem CID: 15086398
CAS: 130508-46-2
LOTUS: LTS0035786
SuperNatural Ⅲ: SN0049014
COCONUT: CNP0142826
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cannabis sativa | Cannabis | Cannabaceae | Rosales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 594.6200000000003
TPSA？: 186.56
MolLogP？: 5.835000000000009
Number of H-Donors: 8
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Retention_time | 28.07 | min | 10.1021/acs.jnatprod.1c00435 |