Summary

IMPPAT Phytochemical identifier: IMPHY002790

Phytochemical name: Scammonic acid A

Synonymous chemical names:
scammonic acid a

External chemical identifiers:
CID:14704611, ZINC:ZINC000255205531

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Chemical structure information

SMILES:
CCCCC[C@H](O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)CCCCCCCCCC(=O)O

InChI:
InChI=1S/C40H72O20/c1-5-6-12-15-22(16-13-10-8-7-9-11-14-17-24(42)43)56-39-35(29(48)26(45)20(3)54-39)60-40-36(30(49)27(46)23(18-41)57-40)59-38-33(52)31(50)34(21(4)55-38)58-37-32(51)28(47)25(44)19(2)53-37/h19-23,25-41,44-52H,5-18H2,1-4H3,(H,42,43)/t19-,20-,21+,22+,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+/m1/s1

InChIKey:
DGBZNFIHNGAZOG-DNYNKTQFSA-N

DeepSMILES:
CCCCC[C@H]O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O))))))))))))O))O)))))))O))O))))))CCCCCCCCCC=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3CCCOC3OC3CCCOC3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCCOC3OC3CCCOC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3CC3CCCCC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.262

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Chemical structure download