(2E)-N-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-14-[(1S)-1-(methylamino)ethyl]-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,7-dien-5-yl]-2-methylbut-2-enamide
AlkaPlorer ID: AK025779
Synonym: None
IUPAC Name: (E)-N-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide
Structure
SMILES: C/C=C(\C)C(=O)NC1=CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)NC)[C@@]4(C)CC[C@@H]32)C1=O
InChI: InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,9,13,17-21,28H,8,10-12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,19+,20-,21-,26+,27+/m0/s1
InChIKey: LRFXJBOQCHWLNK-QKEASFQJSA-N
Reference
Bioactive 5α-Pregnane-Type Steroidal Alkaloids from <i>Sarcococca hookeriana</i>
PubChem CID: 44587283
LOTUS: LTS0015316
SuperNatural Ⅲ: SN0213204-01
NPASS: NPC175585
Source
Properties Information
Molecule Weight: 424.6290000000002
TPSA？: 58.2
MolLogP？: 4.928500000000004
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | IZ | 20.0 | mm | 10.1021/np800305b |
| Bacillus subtilis | Bacillus subtilis | MIC | 35600.0 | nM | 10.1021/np800305b |
| Enterococcus faecalis | Enterococcus faecalis | IZ | 10.0 | mm | 10.1021/np800305b |
| Leishmania major | Leishmania major | IC50 | 21300.0 | nM | 10.1021/np800305b |
| Micrococcus luteus | Micrococcus luteus | IZ | 12.5 | mm | 10.1021/np800305b |
| Micrococcus luteus | Micrococcus luteus | MIC | 142600.0 | nM | 10.1021/np800305b |
| Pseudomonas | Pseudomonas | IZ | 16.5 | mm | 10.1021/np800305b |
| Pseudomonas | Pseudomonas | MIC | 35600.0 | nM | 10.1021/np800305b |