10-Deacetylcephalomannine
AlkaPlorer ID: AK006578
Synonym: '', 'SMR000578099', 'MLS001097710', '7-epi-10-Deacetylcephalomannine', '10-Deacetylcephalomannine'
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Structure
SMILES: C/C=C(\C)C(=O)N[C@@H](C1=CC=CC=C1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChI: InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
InChIKey: ADDGUHVEJPNWQZ-GJKIWTKTSA-N
Reference
PubChem CID: 6440548
CAS: 76429-85-1
LOTUS: LTS0233006
SuperNatural Ⅲ: SN0002393-05
NPASS: NPC453583
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus wallichiana | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Luteibacter sp. | Luteibacter | Rhodanobacteraceae | Xanthomonadales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
| Taxus cuspidata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 789.8750000000001
TPSA？: 215.22
MolLogP？: 2.817300000000001
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 90.0 | nM | 10.1021/np0701531 |
| Homo sapiens | A549 | IC50 | 10000.0 | nM | 10.1021/np0701531 |
| Homo sapiens | Bel-7402 | IC50 | 2690.0 | nM | 10.1021/np0701531 |
| Homo sapiens | BGC-823 | IC50 | 100.0 | nM | 10.1021/np0701531 |
| Homo sapiens | HCT-8 | IC50 | 3290.0 | nM | 10.1021/np0701531 |
| Homo sapiens | KB | ED50 | 3.1 | 10'-2 ug/ml | 10.1021/np50015a013 |
| Homo sapiens | KB | IC50 | 0.0015 | ug.mL-1 | 10.1021/np030346y |
| Homo sapiens | Tubulin | ID50 ratio | 5.0 | None | 10.1016/S0960-894X(00)80073-6 |
| Mus musculus | P388 | T/C | 130.0 | % | 10.1021/np50015a013 |