107537-45-1
AlkaPlorer ID: AK017648
Synonym: 'Calyculin H', '(-)-Calyculin C', 'Calyculin G', '(-)-Calyculin D', 'Calyculin D', '(-)-Calyculin G', 'Calyculin C', '(-)-Calyculin H'
IUPAC Name: [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9Z,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
Structure
SMILES: COC[C@@H]([C@H](O)[C@H](O)C(O)=N[C@H](C)C[C@H](C)C1=NC(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C\C=C\C(C)=C/C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)=CO1)N(C)C
InChI: InChI=1S/C51H83N4O15P/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(66-14)46-47(70-71(62,63)64)50(9,10)51(69-46)26-40(57)35(7)41(68-51)20-16-19-37-27-67-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-65-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H2,62,63,64)/b17-15+,19-16+,29-21-,30-18-,31-23+/t32-,33+,34-,35+,36+,38+,39+,40-,41+,42+,43-,44+,45+,46-,47+,51-/m1/s1
InChIKey: MDHVPFKPZGGNLB-HZAYTBQDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
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Properties Information
Molecule Weight: 1023.212
TPSA？: 290.48
MolLogP？: 5.917780000000008
Number of H-Donors: 8
Number of H-Acceptors: 16
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 0.9 | nM | 10.1021/np50078a001 |