Summary

IMPPAT Phytochemical identifier: IMPHY000736

Phytochemical name: Acutoside G

Synonymous chemical names:
acutoside g

External chemical identifiers:
CID:4555947

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OCC(C(C2OC2OC(C)C(C(C2O)OC2OCC(C(C2O)O)O)OC2OCC(C(C2O)OC2OCC(C(C2O)O)O)O)O)O)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C68H110O33/c1-26-50(96-57-48(85)51(32(74)25-90-57)97-55-45(82)38(75)29(71)22-88-55)52(98-56-46(83)39(76)30(72)23-89-56)49(86)59(92-26)99-53-40(77)31(73)24-91-60(53)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)95-61-54(44(81)42(79)34(21-70)94-61)100-58-47(84)43(80)41(78)33(20-69)93-58/h9,26,28-61,69-86H,10-25H2,1-8H3

InChIKey:
QWABEDSRNSIDQD-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))OCOCCCC6O))O))O)))))))OCOCCCC6O))OCOCCCC6O))O))O)))))))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))OCOCCO))CCC6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CC(OC2CCCCO2)C(OC2CC(OC3CCCCO3)CCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCC(CC3CCCCC3)C2)C(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2

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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: 1.718

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Chemical structure download