None
AlkaPlorer ID: AK323354
Synonym: None
IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl] (4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-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]6O[C@H](CO[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H](O)[C@H](O)[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI: InChI=1S/C64H103NO31/c1-26(68)65-36-44(94-52-43(77)38(72)30(70)19-86-52)40(74)32(21-87-51-42(76)37(71)29(69)18-85-51)91-50(36)93-35-12-13-59(6)33(58(35,4)5)11-14-60(7)34(59)10-9-27-28-17-57(2,3)15-16-64(28,47(79)46(78)61(27,60)8)56(82)96-53-45(95-55-49(81)63(84,23-67)25-90-55)41(75)39(73)31(92-53)20-88-54-48(80)62(83,22-66)24-89-54/h9,28-55,66-67,69-81,83-84H,10-25H2,1-8H3,(H,65,68)/t28-,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-,59-,60+,61-,62+,63+,64+/m0/s1
InChIKey: BIORUDWQCBPPTK-RKMDCFTPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada pursaetha | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1382.5040000000013
TPSA？: 504.3300000000002
MolLogP？: -4.901599999999994
Number of H-Donors: 18
Number of H-Acceptors: 31
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 100.0 | ug.mL-1 | 10.1021/np0580311 |
| Homo sapiens | HT-29 | IC50 | 100.0 | ug.mL-1 | 10.1021/np0580311 |