151606-40-5
AlkaPlorer ID: AK034312
Synonym: None
IUPAC Name: (2S)-2-(4-methoxyphenyl)-2-[[(6R)-3-methyl-2-methylidene-6-[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-3-sulfooxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoyl]amino]acetic acid
Structure
SMILES: C=C(C(O)=N[C@H](C(=O)O)C1=CC=C(OC)C=C1)C(C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChI: InChI=1S/C38H55NO8S/c1-22(24(3)35(40)39-34(36(41)42)26-10-12-27(46-7)13-11-26)8-9-23(2)29-16-17-31-28-14-15-30-25(4)33(47-48(43,44)45)19-21-38(30,6)32(28)18-20-37(29,31)5/h10-13,22-23,25,29-30,32-34H,3,8-9,14-21H2,1-2,4-7H3,(H,39,40)(H,41,42)(H,43,44,45)/t22?,23-,25+,29-,30+,32+,33+,34+,37-,38+/m1/s1
InChIKey: CTLYWHGEOLQVMU-LNHBBGPASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Polymastia boletiformis | Polymastia | Polymastiidae | Polymastiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 685.9240000000001
TPSA？: 142.72
MolLogP？: 8.543100000000006
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 75.0 | ug | 10.1016/j.ejmech.2019.111909 |
| Cladosporium cucumerinum | Cladosporium cucumerinum | IZ | 8.0 | mm | 10.1016/j.ejmech.2019.111909 |
| Cladosporium cucumerinum | Cladosporium cucumerinum | IZ | 10.1 | mm | 10.1016/j.ejmech.2019.111909 |
| Globisporangium ultimum | Globisporangium ultimum | MIC | 25.0 | ug | 10.1016/j.ejmech.2019.111909 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 100.0 | ug | 10.1016/j.ejmech.2019.111909 |