(1S,2R,10S,11S,14R,15S)-2,15-dimethyl-14-[(1R)-1-[(5S)-5-methyl-3,4,5,6-tetrahydropyridin-2-yl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
AlkaPlorer ID: AK100496
Synonym: None
IUPAC Name: (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Structure
SMILES: C[C@H]1CCC([C@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)=NC1
InChI: InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h15,17-18,21-24H,5-14,16H2,1-4H3/t17-,18+,21-,22+,23-,24-,26-,27+/m0/s1
InChIKey: LGMIOFBBNYCMNF-FWCABEFESA-N
Reference
DNA-Damaging Steroidal Alkaloids from <i>Eclipta</i> <i>alba</i> from the Suriname Rainforest
PubChem CID: 10572798
LOTUS: LTS0162245
SuperNatural Ⅲ: SN0204833-01
NPASS: NPC249312
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Eclipta alba | Eclipta | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 395.63100000000026
TPSA？: 29.43
MolLogP？: 6.641500000000008
Number of H-Donors: 0
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | nan | None | 10.1021/np970561c |
| Mus musculus | M109 | IC50 | 16.8 | ug.mL-1 | 10.1021/np970561c |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 14.0 | ug ml-1 | 10.1021/np970561c |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 45.0 | ug ml-1 | 10.1021/np970561c |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | 50.0 | ug ml-1 | 10.1021/np970561c |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | MIC | nan | None | 10.1021/np970561c |