Summary

IMPPAT Phytochemical identifier: IMPHY002008

Phytochemical name: Atropuroside G

Synonymous chemical names:
atroposide g

External chemical identifiers:
CID:11844296

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Chemical structure information

SMILES:
COC1(CCC(=C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2CC1)(C)[C@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)[C@H]([C@@H](C3)O)O)C

InChI:
InChI=1S/C39H62O15/c1-17(15-50-35-33(48)31(46)30(45)26(14-40)52-35)8-11-39(49-5)18(2)27-25(54-39)13-22-20-7-6-19-12-23(41)29(44)34(38(19,4)21(20)9-10-37(22,27)3)53-36-32(47)28(43)24(42)16-51-36/h6,18,20-36,40-48H,1,7-16H2,2-5H3/t18-,20+,21-,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39?/m0/s1

InChIKey:
OEZJCMIEDJMCKP-AWOGFKRQSA-N

DeepSMILES:
COCCCC=C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))[C@H][C@@H]C6)O))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(CCC1CC2C(CC3C2CCC2C3CC=C3CCCC(OC4CCCCO4)C32)O1)COC1CCCCO1

Scaffold Graph/Node level:
CC(CCC1CC2C(CC3C2CCC2C3CCC3CCCC(OC4CCCCO4)C32)O1)COC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC2CC3C(CCC4C3CCC3CCCC(CC5CCCCC5)C34)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.574

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Chemical structure download