Summary

IMPPAT Phytochemical identifier: IMPHY006573

Phytochemical name: E-senegasaponin a

Synonymous chemical names:
senegasaponin a, senegasaponins a

External chemical identifiers:
CID:71627223, ChEBI:66464

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Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C

InChI:
InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11+/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1

InChIKey:
MHKVFEQHYBEOHA-IONNRMTHSA-N

DeepSMILES:
COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O[C@@H]OC[C@][C@H]5O))O)CO))))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))CO)))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))))))))))))))C)C

Functional groups:
CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CC(OC3CCCO3)C(OC3CCC(OC4CCCCO4)CO3)CO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(CC3CCCC3)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 1.87

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Chemical structure download