Barbaline
AlkaPlorer ID: AK027042
Synonym: ''
IUPAC Name: [(1R,2R,3R,4S,5R,6S,7S,8S,9R,11R,12S,14R,17R,18S)-4,6,18-triacetyloxy-7-formyl-17-hydroxy-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
Structure
SMILES: C=C1C[C@]23[C@@H]4C(=O)[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]12[C@H](OC(C)=O)[C@@H](OC(=O)C5=CC=CC=C5)[C@@H](OC(C)=O)[C@@](C)(C=O)[C@H]1[C@H]([C@@H]3O)N(C)[C@H]42
InChI: InChI=1S/C34H37NO11/c1-14-12-33-20-22(40)19(14)23(43-15(2)37)26(33)34-25(21(28(33)41)35(6)27(20)34)32(5,13-36)29(44-16(3)38)24(30(34)45-17(4)39)46-31(42)18-10-8-7-9-11-18/h7-11,13,19-21,23-30,41H,1,12H2,2-6H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29+,30+,32-,33-,34+/m0/s1
InChIKey: KCCYFKIQPUNVNA-NNOMAHEZSA-N
Reference
Diterpenoid Alkaloids from <i>Delphinium tatsienense</i>
PubChem CID: 163082365
LOTUS: LTS0135097
SuperNatural Ⅲ: SN0181585-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Delphinium barbeyi | Delphinium | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 635.6660000000003
TPSA？: 162.81000000000003
MolLogP？: 1.2768000000000008
Number of H-Donors: 1
Number of H-Acceptors: 12
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|