114216-90-9
AlkaPlorer ID: AK025158
Synonym: None
IUPAC Name: [(3R,4S)-4-[7-(4-bromobenzoyl)oxy-5-hydroxy-2-methyl-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 4-bromobenzoate
Structure
SMILES: CC1=CC(=O)C2=C(O)C=C(OC(=O)C3=CC=C(Br)C=C3)C([C@@H]3CCN(C)C[C@@H]3OC(=O)C3=CC=C(Br)C=C3)=C2O1
InChI: InChI=1S/C30H25Br2NO7/c1-16-13-22(34)27-23(35)14-24(39-29(36)17-3-7-19(31)8-4-17)26(28(27)38-16)21-11-12-33(2)15-25(21)40-30(37)18-5-9-20(32)10-6-18/h3-10,13-14,21,25,35H,11-12,15H2,1-2H3/t21-,25+/m1/s1
InChIKey: QZBWWFYXXYZAMM-BWKNWUBXSA-N
Reference
Tubastraine: Isolation and Structure of a Novel Alkaloid from the Stony Coral Tubastraea micrantha
PubChem CID: 102274178
LOTUS: LTS0270407
SuperNatural Ⅲ: SN0319079-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tubastraea micranthus | Tubastraea | Dendrophylliidae | Scleractinia | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 671.3380000000003
TPSA？: 106.28000000000002
MolLogP？: 6.195920000000005
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|