Phosphocalyculin C
AlkaPlorer ID: AK327501
Synonym: None
IUPAC Name: [(2R,3R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,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] phosphono hydrogen 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]2OC3(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)OP(=O)(O)O)C3(C)C)=CO1)N(C)C
InChI: InChI=1S/C51H84N4O18P2/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(68-14)46-47(72-75(65,66)73-74(62,63)64)50(9,10)51(71-46)26-40(57)35(7)41(70-51)20-16-19-37-27-69-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-67-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H,65,66)(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: AMNVCMCQDOSOJU-MLBPBOJASA-N
Reference
Phosphocalyculin C as a pyrophosphate protoxin of calyculin C in the marine sponge Discodermia calyx
PubChem CID: 156581131
{NPAtlas: NPA029832
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Entotheonella | None | None | None | Candidatus Tectomicrobia | None | Bacteria |
Properties Information
Molecule Weight: 1103.191
TPSA？: 333.52
MolLogP？: 5.194480000000008
Number of H-Donors: 9
Number of H-Acceptors: 18
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|