Molecule ID: 42639816

IUPAC Name: [(2S,3R,4S,5S,6R)-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,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]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

Description: The molecule is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.

SMILES: C=C[C@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\CO)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@@H]1C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][=C][C@][Branch1][C][C][Branch3][Ring1][C][=N][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][S][=C][O][C@][Branch1][C][C][Branch1][Ring1][C][=C][C][C][/C][=C][Branch1][Ring1][\C][O][C][=Branch1][C][=O][O][C@H1][C][C@][Branch2][=Branch1][#C][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][P][O][C@@H1][O][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][Branch2][#Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][P][C][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][C][C][C][C@][Ring2][Branch1][=Branch1][Ring2][Branch1][O][C][C@@H1][Ring2][Branch2][=N][C][C][Ring2][Branch2][P][Branch1][C][C][C][O][C@@H1][Ring2][#Branch2][=Branch2][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]

InChI: InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,47+,48-,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61+,62+,63-,64-,65-,66+,67-,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1

Molecular Properties:
- Polar Surface Area: 841.0 Ų
- LogP: -5.8