Purpurone
AlkaPlorer ID: AK037715
Synonym: None
IUPAC Name: 10,14-bis(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaene-9,15-dione
Structure
SMILES: O=C1C(C2=CC=C(O)C(O)=C2)=C2C(=C3C4=CC(O)=C(O)C=C4C(=O)C(C4=CC=C(O)C(O)=C4)=C3N2CCC2=CC=C(O)C=C2)C2=CC(O)=C(O)C=C12
InChI: InChI=1S/C40H27NO11/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(51)23-15-31(49)29(47)13-21(23)35(37)36-22-14-30(48)32(50)16-24(22)40(52)34(38(36)41)19-4-8-26(44)28(46)12-19/h1-8,11-16,42-50H,9-10H2
InChIKey: USHRRYVVGLGHAL-UHFFFAOYSA-N
Reference
Purpurone, an inhibitor of ATP-citrate lyase: a novel alkaloid from the marine sponge Iotrochota sp
PubChem CID: 135466913
CAS: 147362-37-6
LOTUS: LTS0116011
SuperNatural Ⅲ: SN0378797
COCONUT: CNP0145394
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Iotrochota baculifera | Iotrochota | Iotrochotidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 697.6520000000004
TPSA？: 221.14
MolLogP？: 4.205800000000008
Number of H-Donors: 9
Number of H-Acceptors: 12
RingCount: 8