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name Structure Reference Source Properties Activities Metabolism

(3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-2,2,6a,6b,9,9,12a-hep

AlkaPlorer ID: AK098180

Synonym: None

IUPAC Name: (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-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-carboxylic acid

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)[C@@H](O)C[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

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InChI: InChI=1S/C49H79NO18/c1-21-33(55)37(59)39(68-41-38(60)34(56)25(52)19-63-41)42(65-21)64-20-26-35(57)36(58)32(50-22(2)51)40(66-26)67-31-13-14-46(7)27(45(31,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)29(53)18-49(24,43(61)62)30(54)17-48(23,47)9/h10,21,24-42,52-60H,11-20H2,1-9H3,(H,50,51)(H,61,62)/t21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1

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InChIKey: CZNVTQBHIFLJPM-FSNQEJLMSA-N

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Properties Information

Molecule Weight: 970.1600000000008

TPSA？: 307.34

MolLogP？: 1.298600000000006

Number of H-Donors: 11

Number of H-Acceptors: 17

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Jurkat Activity nan None 10.1021/np020391q
Homo sapiens Jurkat IC50 100.0 ug.mL-1 10.1021/np020400v
None ADMET HD50 400.0 ug ml-1 10.1021/np020391q

Metabolism Information