(3S,6S,9S,12S,15R,18R,21R)-18-[(2S)-butan-2-yl]-9,21-bis(furan-3-ylmethyl)-12,15-diisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone
AlkaPlorer ID: AK040217
Synonym: None
IUPAC Name: (3S,6S,9S,12S,15R,18R,21R)-18-[(2S)-butan-2-yl]-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Structure
SMILES: CC[C@H](C)[C@H]1N=C(O)[C@@H](CC2=COC=C2)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@H](CC2=COC=C2)N(C)C(=O)[C@H](C(C)C)N=C(O)[C@@H](C(C)C)N=C1O
InChI: InChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)/t26-,27-,30-,31-,32+,33+,34-,35+/m0/s1
InChIKey: MHYASXKHPXOUMD-ZVIUBLJRSA-N
Reference
Toxicity of rhizonin A, isolated from Rhizopus microsporus, in laboratory animals
PubChem CID: 21725816
LOTUS: LTS0068751
SuperNatural Ⅲ: SN0226134-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rhizopus microsporus | Rhizopus | Rhizopodaceae | Mucorales | Mucoromycetes | Mucoromycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 812.0220000000002
TPSA？: 217.57
MolLogP？: 5.876900000000006
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | 3T3-L1 | Activity | 70.0 | % | 10.1016/j.bmcl.2008.11.109 |
| Mus musculus | 3T3-L1 | IC50 | 55000.0 | nM | 10.1016/j.bmcl.2008.11.109 |
| Mus musculus | 3T3-L1 | IC50 | 62000.0 | nM | 10.1016/j.bmcl.2008.11.109 |
| Mus musculus | 3T3-L1 | Ratio IC50 | 1.0 | None | 10.1016/j.bmcl.2008.11.109 |