None
AlkaPlorer ID: AK323353
Synonym: None
IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-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](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/C59H95NO27/c1-24(63)60-34-42(85-49-41(72)36(67)28(65)20-79-49)38(69)30(21-80-48-40(71)35(66)27(64)19-78-48)83-47(34)84-33-12-13-55(6)31(54(33,4)5)11-14-56(7)32(55)10-9-25-26-17-53(2,3)15-16-59(26,45(74)44(73)57(25,56)8)52(76)87-50-43(39(70)37(68)29(18-61)82-50)86-51-46(75)58(77,22-62)23-81-51/h9,26-51,61-62,64-75,77H,10-23H2,1-8H3,(H,60,63)/t26-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,51-,55-,56+,57-,58+,59+/m0/s1
InChIKey: AVNPCBIVLQQWTI-DUVMXVHYSA-N
Reference
Automated structure prediction of trans-acyltransferase polyketide synthase products
PubChem CID: 11658215
NPASS: NPC482011
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Entada pursaetha | Entada | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 1250.3890000000006
TPSA？: 445.4100000000002
MolLogP？: -3.3664999999999874
Number of H-Donors: 16
Number of H-Acceptors: 27
RingCount: 10
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 |