None
AlkaPlorer ID: AK323421
Synonym: None
IUPAC Name: (1R,2S,5S,7S,8R,11S)-2-[(2R,4S)-4-hydroxy-4-[(1R,2S,4S,7R,8S)-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-6-yl]pentan-2-yl]-1'-methoxyspiro[3,9-dioxa-4-azatetracyclo[6.3.1.02,4.05,11]dodecane-7,3'-indole]-2'-one
Structure
SMILES: CON1C(=O)[C@@]2(C[C@@H]3N=C([C@@](C)(O)C[C@@H](C)[C@@]45ON4[C@H]4C[C@@]6(C(=O)N(OC)C7=CC=CC=C76)[C@H]6C[C@@H]5[C@@H]4CO6)[C@@H]4C[C@H]2OC[C@H]34)C2=CC=CC=C21
InChI: InChI=1S/C39H44N4O8/c1-20(39-26-14-32-38(17-30(43(39)51-39)23(26)19-50-32)25-10-6-8-12-29(25)42(48-4)35(38)45)15-36(2,46)33-21-13-31-37(16-27(40-33)22(21)18-49-31)24-9-5-7-11-28(24)41(47-3)34(37)44/h5-12,20-23,26-27,30-32,46H,13-19H2,1-4H3/t20-,21-,22+,23+,26-,27+,30+,31-,32-,36+,37+,38+,39+,43?/m1/s1
InChIKey: QNSZKXIWPRPXNZ-IWMVHCAJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gelsemium elegans | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 696.801
TPSA？: 125.67000000000002
MolLogP？: 3.454500000000004
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 13
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 |