Summary

IMPPAT Phytochemical identifier: IMPHY000954

Phytochemical name: (4S,6aR,6bR,8aS,12aR,14bR)-8a-[(2S,5R,6S)-3-[(2S,5R)-5-[(2S)-3,4-dihydroxy-5-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(

Synonymous chemical names:
senegasaponin b, senegasaponins b

External chemical identifiers:
CID:44202127

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Chemical structure information

SMILES:
COc1ccc(cc1)/C=CC(=O)O[C@H]1[C@H](C)O[C@H](C(C1O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O[C@@H]1OCC(C(C1O)O)O[C@H]1O[C@H](CO)[C@H](C(C1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CCC4[C@@]3(C)CCC3[C@]4(C)CC(C([C@@]3(C)C(=O)O)O[C@@H]3OC(CO)C([C@@H]([C@H]3O)O)O)O)[C@H]2CC(CC1)(C)C)CO

InChI:
InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11-/t29?,30-,34+,35?,36+,37?,38?,39?,40?,42+,43?,44?,45?,46-,47?,48?,49?,50+,51?,52?,53-,54-,55?,56?,57-,58-,59+,60-,61-,65+,66+,67-,68-,69-/m0/s1

InChIKey:
FVWWKTQCICTOAX-LNELGMOQSA-N

DeepSMILES:
COcccccc6))/C=CC=O)O[C@H][C@H]C)O[C@H]CC6O))O[C@@H]OCC)[C@@H]CC6O))O))O[C@@H]OCCCC6O))O))O[C@H]O[C@H]CO))[C@H]CC6O))O))O)))))))))))))))))OC=O)[C@@]CC[C@@]C=CCC[C@@]6C)CCC[C@]6C)CCC[C@@]6C)C=O)O)))O[C@@H]OCCO))C[C@@H][C@H]6O))O))O)))))))O)))))))))))[C@H]6CCCC%10))C)C)))))CO

Functional groups:
CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@@H](OC)OC(C)=O, c/C=CC(=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(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CCC(OC6CCCCO6)CC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CCC(CC6CCCCC6)CC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)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: 1.853

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Chemical structure download