Secohalichondramide
AlkaPlorer ID: AK322575
Synonym: None
IUPAC Name: methyl 4-[4-[(E)-9-[(2E,17E)-1-amino-18-[formyl(methyl)amino]-9,15-dimethoxy-6,10,14-trimethyl-1,13-dioxooctadeca-2,17-dien-7-yl]oxy-7-hydroxy-1-methoxy-2-methyl-3,9-dioxonon-4-enyl]-1,3-oxazol-2-yl]-1,3-oxazole-2-carboxylate
Structure
SMILES: COC(=O)C1=NC(C2=NC(C(OC)C(C)C(=O)/C=C/CC(O)CC(=O)OC(CC(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)C(C)CC/C=C/C(N)=O)=CO2)=CO1
InChI: InChI=1S/C44H64N4O14/c1-27(14-10-11-18-39(45)53)38(23-37(57-7)28(2)19-20-35(52)29(3)36(56-6)17-13-21-48(5)26-49)62-40(54)22-31(50)15-12-16-34(51)30(4)41(58-8)32-24-60-42(46-32)33-25-61-43(47-33)44(55)59-9/h11-13,16,18,21,24-31,36-38,41,50H,10,14-15,17,19-20,22-23H2,1-9H3,(H2,45,53)/b16-12+,18-11+,21-13+
InChIKey: NWHQAZYYZFUYMW-JKQLDQSBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Chondrosia corticata | Chondrosia | Chondrillidae | Chondrillida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 873.0100000000001
TPSA？: 250.12
MolLogP？: 5.109400000000004
Number of H-Donors: 2
Number of H-Acceptors: 16
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | IZ | 15.0 | mm | 10.1021/np040124f |
| Homo sapiens | K562 | LC50 | 500.0 | ug.mL-1 | 10.1021/np040124f |