Summary

IMPPAT Phytochemical identifier: IMPHY009693

Phytochemical name: Sativoside R1

Synonymous chemical names:
sativoside r1

External chemical identifiers:
CID:131752731

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2CC2C3C(C)C(O2)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)OC1OC(CO)C(C(C1O)O)O)O)O)O)OC1OCC(C(C1O)O)O)O

InChI:
InChI=1S/C62H104O33/c1-22(20-83-54-46(78)42(74)38(70)31(15-63)86-54)7-12-62(82)23(2)36-30(95-62)14-28-26-6-5-24-13-25(8-10-60(24,3)27(26)9-11-61(28,36)4)85-57-49(81)52(93-55-45(77)37(69)29(68)21-84-55)50(35(19-67)90-57)91-59-53(44(76)40(72)33(17-65)89-59)94-58-48(80)51(41(73)34(18-66)88-58)92-56-47(79)43(75)39(71)32(16-64)87-56/h22-59,63-82H,5-21H2,1-4H3

InChIKey:
ALCDRHDQCMYPMK-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CCCC6CCC5CC)CO5)O)CCCCOCOCCO))CCC6O))O))O)))))))C))))))))))C)))))))))C))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))O))O)))))))OCOCCCC6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6OCCCC6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6OCCCC6OC6CC(OC7CCCCO7)CCO6)CO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCCC8CC8CCCC(CC9CCCCC9)C8)C(CC8CCCCC8)C7)CC6CCC54)C3C2)CC1

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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: 1.599

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Chemical structure download