(9S,10S,11S,14S,20S,21S)-4,10,14,20,31-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1,3,5(33),7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
AlkaPlorer ID: AK008546
Synonym: None
IUPAC Name: (7E,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26Z)-4,10,14,20,34-pentahydroxy-3,7,9,11,17,21,27-heptamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone
Structure
SMILES: C/C1=C/C=C\C=C\[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)C2=C(O)C(C)=CC3=C2C(=O)C(O)=C(N=C1O)C3=O
InChI: InChI=1S/C40H47NO10/c1-20-11-9-8-10-12-23(4)40(51)41-33-37(48)28-18-26(7)36(47)32(31(28)38(49)39(33)50)35(46)25(6)17-24(5)34(45)22(3)14-16-27(42)15-13-21(2)30(44)19-29(20)43/h8-14,16-18,20,22,24,27,29,34,42-43,45,47,50H,15,19H2,1-7H3,(H,41,51)/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,34-/m0/s1
InChIKey: QZMPUAGUWYHLAI-WBHHTQAESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. CS | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 701.8130000000001
TPSA？: 202.02
MolLogP？: 5.849820000000007
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Fusarium oxysporum | Fusarium oxysporum | Activity | None | None | 10.1021/np300109s |
| Fusarium verticillioides | Fusarium verticillioides | Activity | None | None | 10.1021/np300109s |
| Homo sapiens | A549 | GI | None | None | 10.1021/np300109s |
| Homo sapiens | HL-60 | GI | None | None | 10.1021/np300109s |
| Homo sapiens | MCF7 | GI | None | None | 10.1021/np300109s |
| Homo sapiens | SMMC-7721 | GI | None | None | 10.1021/np300109s |
| Homo sapiens | SW480 | GI | None | None | 10.1021/np300109s |
| Pyricularia oryzae | Pyricularia oryzae | Activity | None | None | 10.1021/np300109s |
| None | Molecular identity unknown | Activity | None | None | 10.1021/np300109s |