None
AlkaPlorer ID: AK324056
Synonym: None
IUPAC Name: methyl (1R,1'R,7'S,11'R,12R,13'R,16S,17S,22R,24'R,25'S)-19',24'-dihydroxy-9'-oxospiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-8-oxa-4,17-diazaheptacyclo[11.10.1.11,4.07,11.017,24.018,23.011,25]pentacosa-18(23),19,21-triene]-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CCN2C[C@]4(C[C@@H]5C[C@]67CC(=O)O[C@H]6CCN6CC[C@@]8(C9=CC=CC(O)=C9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChI: InChI=1S/C42H46N4O7/c1-51-33(49)24-19-38-12-16-52-36(38)37(21-45-14-10-40(34(38)45)25-5-2-3-7-27(25)43-32(24)40)17-23-18-39-20-30(48)53-29(39)9-13-44-15-11-41(35(39)44)26-6-4-8-28(47)31(26)46(22-37)42(23,41)50/h2-8,23,29,34-36,43,47,50H,9-22H2,1H3/t23-,29+,34+,35+,36+,37+,38+,39+,40+,41-,42-/m1/s1
InChIKey: NARJCIHRMSDHQK-KCLSAKBGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana pachysiphon | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 718.8510000000001
TPSA？: 124.04
MolLogP？: 3.386000000000002
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | HepG2 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | MDA-MB-231 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | SK-MEL-28 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | SW480 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |
| Homo sapiens | T47D | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.9b00768 |