None
AlkaPlorer ID: AK324765
Synonym: None
IUPAC Name: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Structure
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChI: InChI=1S/C65H105NO30/c1-25-49(92-55-46(81)42(77)32(21-68)89-55)51(94-54-45(80)39(74)29(71)23-85-54)48(83)57(87-25)95-52-40(75)30(72)24-86-58(52)96-59(84)65-17-16-60(3,4)18-28(65)27-10-11-35-62(7)14-13-37(61(5,6)34(62)12-15-63(35,8)64(27,9)19-36(65)73)91-53-38(66-26(2)70)43(78)50(33(22-69)90-53)93-56-47(82)44(79)41(76)31(20-67)88-56/h10,25,28-58,67-69,71-83H,11-24H2,1-9H3,(H,66,70)/t25-,28-,29+,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40-,41+,42-,43+,44-,45+,46+,47+,48+,49-,50+,51-,52+,53-,54-,55-,56-,57-,58-,62-,63+,64+,65+/m0/s1
InChIKey: XLMVMPAMCMCTLY-DICYXFJSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Acacia ligulata | Acacia | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1380.532000000001
TPSA？: 484.10000000000014
MolLogP？: -3.4870999999999923
Number of H-Donors: 17
Number of H-Acceptors: 30
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HFF | IC50 | 14200.0 | nM | 10.1021/acs.jnatprod.7b00437 |
| Homo sapiens | SK-MEL-28 | IC50 | 15000.0 | nM | 10.1021/acs.jnatprod.7b00437 |