Macrocarpine B
AlkaPlorer ID: AK011052
Synonym: None
IUPAC Name: [(1S,12S,13R,16S,17S,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
Structure
SMILES: C[C@@H]1OC[C@@H]2[C@@H](C[C@H]3C4=C(C[C@@H]2N3C)C2=CC=CC=C2N4C)[C@H]1CO
InChI: InChI=1S/C21H28N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,12,14,16-17,19-20,24H,8-11H2,1-3H3/t12-,14-,16-,17+,19-,20-/m0/s1
InChIKey: IYRQKBCVJYGVMJ-YCFPOQHFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alstonia macrophylla | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Alstonia angustifolia | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 340.4670000000001
TPSA？: 37.63
MolLogP？: 2.7392000000000016
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 25.0 | ug.mL-1 | 10.1021/np500439u |
| Homo sapiens | KB | IC50 | 100000.0 | nM | 10.1021/np3006937 |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np500439u |