methyl 18',24-dihydroxy-19-methoxy-15'-oxa-4,8',17,19'-tetraazaspiro[heptacyclo[11.10.1.1¹,?.0?,¹¹.0¹?,²?.0¹?,²³.0¹¹,²?]pentacosane-15,17'-hexacyclo[10.9.1.0¹,?.0²,?.0¹²,¹?.0¹?,²²]docosane]-2',4',6',9',18,20,22-heptaene-10'-carboxylate
AlkaPlorer ID: AK133172
Synonym: None
IUPAC Name: methyl (1R,1'R,7'S,11'R,12R,13'S,16R,17S,18R,22R,24'R,25'S)-18,24'-dihydroxy-19'-methoxyspiro[15-oxa-8,19-diazahexacyclo[10.9.1.01,9.02,7.012,16.019,22]docosa-2,4,6,9-tetraene-17,15'-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@@]23CCN2[C@H](O)[C@]4(C[C@@H]5C[C@]67CCC[C@H]6CCN6CC[C@@]8(C9=CC=CC(OC)=C9N(C4)[C@@]58O)[C@@H]67)[C@@H]4OCC[C@]4(C1)[C@H]23
InChI: InChI=1S/C44H52N4O6/c1-52-31-11-5-9-29-32(31)48-24-41(22-26-21-39-13-6-7-25(39)12-17-46-18-15-43(29,36(39)46)44(26,48)51)37-40(16-20-54-37)23-27(34(49)53-2)33-42(14-19-47(35(40)42)38(41)50)28-8-3-4-10-30(28)45-33/h3-5,8-11,25-26,35-38,45,50-51H,6-7,12-24H2,1-2H3/t25-,26-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+/m0/s1
InChIKey: GANUMCUPKWUEQY-YGXJUAHWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana sphaerocarpa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 732.9220000000001
TPSA？: 106.97
MolLogP？: 4.492000000000004
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 13
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 1000.0 | nM | 10.1021/np900365r |
| Homo sapiens | HL-60 | IC50 | 800.0 | nM | 10.1021/np900365r |
| Homo sapiens | MCF7 | IC50 | 1600.0 | nM | 10.1021/np900365r |
| Homo sapiens | NCI-H226 | IC50 | 2400.0 | nM | 10.1021/np900365r |
| Homo sapiens | RPMI-8226 | IC50 | 2300.0 | nM | 10.1021/np900365r |