None
AlkaPlorer ID: AK323987
Synonym: None
IUPAC Name: methyl (1S,3'R,12S,14S,15S,16S,19S)-12-[(1S,14R,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
Structure
SMILES: CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)C4=C(CCN([C@@H]2CC(C)=O)[C@@H]13)C1=CC=C(OC)C([C@@H]2C[C@H]3[C@@]5(C(=O)OC)CO[C@H](N(C)[C@H]5CC5=C2NC2=CC=CC=C52)[C@]32O[C@@H]2C)=C1N4
InChI: InChI=1S/C47H56N4O8/c1-8-25-18-26-21-45(43(53)56-6)40-29(15-16-51(41(25)45)33(26)17-23(2)52)28-13-14-34(55-5)37(39(28)49-40)31-19-35-46(44(54)57-7)22-58-42(47(35)24(3)59-47)50(4)36(46)20-30-27-11-9-10-12-32(27)48-38(30)31/h9-14,24-26,31,33,35-36,41-42,48-49H,8,15-22H2,1-7H3/t24-,25+,26-,31+,33-,35+,36+,41+,42+,45-,46+,47-/m1/s1
InChIKey: HIRMLPHVENSQKS-WPILNWTFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana corymbosa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 804.9849999999999
TPSA？: 138.72
MolLogP？: 5.7743000000000055
Number of H-Donors: 2
Number of H-Acceptors: 10
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.7b00949 |
| Homo sapiens | KB | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | MCF7 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| Homo sapiens | MDA-MB-231 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00949 |
| None | Unchecked | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.7b00949 |