None
AlkaPlorer ID: AK324871
Synonym: None
IUPAC Name: (1R,2R,3S,10E,12E,14S,17R,18S,19R,21S,22R,23E,25S,29S,30R,31S,32S,33S,39R,40S,41R,43R,47E,50R)-14,18,19,22,30,31,33,40,41-nonahydroxy-2,11,23,47,50-pentamethyl-35-methylidene-26,53,54,55-tetraoxa-6-azaheptacyclo[23.21.5.13,45.117,21.129,32.139,43.02,7]pentapentaconta-6,10,12,23,45,47-hexaen-27-one
Structure
SMILES: C=C1CCC[C@H]2O[C@H](CC3=C[C@@H]4/C(C)=C/C[C@@H](C)C[C@@H](/C=C(\C)[C@@H](O)[C@@H]5C[C@@H](O)[C@H](O)[C@@H](CC[C@H](O)/C=C/C(C)=C/CCC6=NCC[C@H](C3)[C@@]64C)O5)OC(=O)C[C@@H]3O[C@H]([C@@H](O)[C@H]3O)[C@@H](O)C1)C[C@@H](O)[C@@H]2O
InChI: InChI=1S/C56H85NO14/c1-30-9-8-12-48-56(6)36(19-20-57-48)24-35-25-39-27-41(59)51(64)44(68-39)11-7-10-31(2)22-43(61)55-54(67)53(66)47(71-55)29-49(62)69-38(21-32(3)13-15-33(4)40(56)26-35)23-34(5)50(63)46-28-42(60)52(65)45(70-46)18-17-37(58)16-14-30/h9,14-16,23,26,32,36-47,50-55,58-61,63-67H,2,7-8,10-13,17-22,24-25,27-29H2,1,3-6H3/b16-14+,30-9+,33-15+,34-23+/t32-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45-,46+,47+,50-,51+,52+,53+,54+,55+,56-/m1/s1
InChIKey: AWQXHQPRDZNYOO-NEMWKINTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Prorocentrum lima | Prorocentrum | Prorocentraceae | Prorocentrales | Dinophyceae | None | None | Eukaryota |
Properties Information
Molecule Weight: 996.289
TPSA？: 248.42
MolLogP？: 4.938000000000009
Number of H-Donors: 9
Number of H-Acceptors: 15
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.8b00988 |
| Homo sapiens | HepG2 | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.8b00988 |
| Mus musculus | N2a | IC50 | 10000.0 | nM | 10.1021/acs.jnatprod.8b00988 |