N-demethylpuqietinone
AlkaPlorer ID: AK070110
Synonym: '', 'N-Demethylpuqietinone'
IUPAC Name: (3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Structure
SMILES: C[C@H]1CC[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)NC1
InChI: InChI=1S/C27H45NO2/c1-16-5-8-24(28-15-16)17(2)20-6-7-21-19-14-25(30)23-13-18(29)9-11-27(23,4)22(19)10-12-26(20,21)3/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,26+,27+/m0/s1
InChIKey: UUCQCKZTFQEWEI-IVJVQQFWSA-N
Reference
Steroidal Alkaloids from the Bulbs of <i>Fritillaria </i><i>p</i><i>uqiensis</i>
PubChem CID: 11304576
LOTUS: LTS0002293
NPASS: NPC174117
Source
Properties Information
Molecule Weight: 415.66200000000026
TPSA？: 49.33
MolLogP？: 5.209400000000005
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | nan | None | 10.1021/np0497649 |
| Homo sapiens | BGC-823 | Activity | nan | None | 10.1021/np0497649 |
| Homo sapiens | HL-60 | Activity | 51.0 | % | 10.1021/np0497649 |
| Homo sapiens | HL-60 | Activity | nan | None | 10.1021/np0497649 |
| Homo sapiens | SMMC-7721 | Activity | nan | None | 10.1021/np0497649 |
| Mus musculus | Mus musculus | Activity | 18.0 | None | 10.1021/np0497649 |
| Mus musculus | Mus musculus | Activity | 23.0 | None | 10.1021/np0497649 |