None
AlkaPlorer ID: AK323419
Synonym: None
IUPAC Name: (1R,3R,4Z,8S,10S,11S)-8-[2-amino-5-[4-amino-5-[(1R,3R,4Z,8S,10S,11S)-4-ethylidene-7-oxo-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-8-yl]-2-methoxyphenyl]-4-methoxyphenyl]-4-ethylidene-13-oxa-6-azatetracyclo[6.5.0.03,11.06,10]tridecan-7-one
Structure
SMILES: C/C=C1\CN2C(=O)[C@]3(C4=CC(C5=CC([C@@]67C[C@H]8[C@H]9CO[C@@H]6C[C@H]9/C(=C/C)CN8C7=O)=C(N)C=C5OC)=C(OC)C=C4N)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12
InChI: InChI=1S/C40H46N4O6/c1-5-19-15-43-31-13-39(37(43)45,35-9-21(19)25(31)17-49-35)27-7-23(33(47-3)11-29(27)41)24-8-28(30(42)12-34(24)48-4)40-14-32-26-18-50-36(40)10-22(26)20(6-2)16-44(32)38(40)46/h5-8,11-12,21-22,25-26,31-32,35-36H,9-10,13-18,41-42H2,1-4H3/b19-5+,20-6+/t21-,22-,25-,26-,31-,32-,35+,36+,39-,40-/m0/s1
InChIKey: WMPVUMKMYYEBTP-RQHVNVFTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gelsemium elegans | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 678.83
TPSA？: 129.58
MolLogP？: 4.202200000000002
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | Activity | None | None | 10.1021/np4005536 |
| Homo sapiens | A549 | Activity | None | None | 10.1021/np4005536 |
| Mus musculus | RAW | Activity | None | None | 10.1021/np4005536 |
| None | ADMET | Activity | None | None | 10.1021/np4005536 |