Tabernaecorymbosine A
AlkaPlorer ID: AK000125
Synonym: None
IUPAC Name: methyl (1S,12S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-12,17-dimethyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate;methyl (1R,15R,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Structure
SMILES: CC[C@H]1C[C@@H]2C[C@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC.C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@H]1[C@@]2(CO)C(=O)OC)C)NC4=CC=CC=C34)C
InChI: InChI=1S/C23H30N2O3.C22H28N2O3/c1-5-15-12-25(3)20-11-17-16-8-6-7-9-19(16)24-21(17)14(2)10-18(15)23(20,13-26)22(27)28-4;1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-9,14,18,20,24,26H,10-13H2,1-4H3;5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/b15-5-;/t14-,18+,20-,23+;13-,14+,20+,22+/m01/s1
InChIKey: FFQJOGDQTHSYLY-PMSDKEHQSA-N
Reference
PubChem CID: 168011937
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana bufalina | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 750.9810000000001
TPSA？: 120.12
MolLogP？: 6.509600000000008
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|