Summary

IMPPAT Phytochemical identifier: IMPHY007071

Phytochemical name: Agavoside F

Synonymous chemical names:
agavoside f

External chemical identifiers:
CID:85112556

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CC(=O)C3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1OC1OCC(C(C1O)O)O)OC1OC(C)C(C(C1OC1OC(C)C(C(C1O)O)O)O)OC1OC(C)C(C(C1O)O)O)O)O)O

InChI:
InChI=1S/C68H110O35/c1-22-10-13-68(89-20-22)23(2)38-33(103-68)15-31-29-9-8-27-14-28(11-12-66(27,6)30(29)16-37(73)67(31,38)7)93-62-50(85)45(80)54(35(18-70)95-62)98-63-51(86)46(81)55(36(19-71)96-63)99-65-58(102-59-47(82)41(76)32(72)21-88-59)56(42(77)34(17-69)94-65)100-64-57(101-61-49(84)44(79)40(75)25(4)91-61)52(87)53(26(5)92-64)97-60-48(83)43(78)39(74)24(3)90-60/h22-36,38-65,69-72,74-87H,8-21H2,1-7H3

InChIKey:
JNWOJVVOILIUQX-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CC=O)CC6CCC5CC)CO5)CCCCO6))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))OCOCCO))CCC6OCOCCCC6O))O))O)))))))OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph/Node level:
OC1CC2C3CCC(OC4CCC(OC5CCC(OC6OCCC(OC7OCC(OC8CCCCO8)CC7OC7CCCCO7)C6OC6CCCCO6)CO5)CO4)CC3CCC2C2CC3OC4(CCCCO4)CC3C12

Scaffold Graph level:
CC1CC2C3CCC(CC4CCC(CC5CCC(CC6CCCC(CC7CCC(CC8CCCCC8)CC7CC7CCCCC7)C6CC6CCCCC6)CC5)CC4)CC3CCC2C2CC3CC4(CCCCC4)CC3C12

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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: Spirostane steroids

NP-Likeness score: 1.688

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Chemical structure download