(2S,3S,3aR,4S,6R,7R,8R,12R,13R,13aS)-2,4,6,13-tetrakis(acetyloxy)-3-(benzoyloxy)-7,13a-dihydroxy-2,9,9,12-tetramethyl-5-methylidene-1H,3H,3aH,4H,6H,7H,8H,12H,13H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
AlkaPlorer ID: AK389722
Synonym: None
IUPAC Name: [(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,11,13-tetraacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
Structure
SMILES: C=C1[C@H](OC(C)=O)[C@@H](O)[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)/C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@H]2[C@H]1OC(C)=O
InChI: InChI=1S/C41H49NO14/c1-22-17-18-39(7,8)36(55-38(49)29-16-13-19-42-20-29)31(47)33(52-25(4)44)23(2)32(51-24(3)43)30-35(54-37(48)28-14-11-10-12-15-28)40(9,56-27(6)46)21-41(30,50)34(22)53-26(5)45/h10-20,22,30-36,47,50H,2,21H2,1,3-9H3/b18-17+/t22-,30-,31+,32-,33-,34-,35+,36+,40+,41+/m0/s1
InChIKey: GLYDSECXZWCLMS-RWMROPJHSA-N
Reference
Jatrophane diterpenoids from Euphorbia peplus
PubChem CID: 15828276
LOTUS: LTS0095692
SuperNatural Ⅲ: SN0109257-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Euphorbia peplus | Euphorbia | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 779.8360000000002
TPSA？: 211.14999999999995
MolLogP？: 3.849700000000002
Number of H-Donors: 2
Number of H-Acceptors: 15
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Lymphoma cell line | FL-1 | 155.62 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | FL-1 | 878.14 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | Fluorescence activity ratio | 12.75 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | Fluorescence activity ratio | 71.98 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | FSC | 632.81 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | FSC | 636.35 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | SSC | 291.38 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | SSC | 301.64 | None | 10.1021/jm0111301 |