Summary

IMPPAT Phytochemical identifier: IMPHY012502

Phytochemical name: Farnesiaside

Synonymous chemical names:
farnesiaside

External chemical identifiers:
CID:398039, ChEMBL:CHEMBL1975448

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Chemical structure information

SMILES:
OCC1OC(O[C@H]2C(=C)[C@H]3C[C@]42[C@@H](O)C2[C@](C4CC3)(C)[C@@H]3[C@@H](O)OC(=O)[C@@]3(CC2)C)C(C(C1O)O)O

InChI:
InChI=1S/C26H38O10/c1-10-11-4-5-14-25(3)12(6-7-24(2)18(25)21(32)36-23(24)33)19(31)26(14,8-11)20(10)35-22-17(30)16(29)15(28)13(9-27)34-22/h11-22,27-32H,1,4-9H2,2-3H3/t11-,12?,13?,14?,15?,16?,17?,18-,19+,20+,21+,22?,24-,25+,26-/m1/s1

InChIKey:
WMIPXFSQLLVMKU-JLIIVFCQSA-N

DeepSMILES:
OCCOCO[C@H]C=C)[C@H]C[C@@]5[C@@H]O)C[C@]C5CC9)))C)[C@@H][C@@H]O)OC=O)[C@@]5CC9))C)))))))))))))))CCC6O))O))O

Functional groups:
C=C(C)C, CO, COC(C)OC, O=C1CC[C@@H](O)O1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCC3C4C(CCC5C(=O)OCC54)CC3(C2)C1OC1CCCCO1

Scaffold Graph/Node level:
CC1C2CCC3C4C(CCC5C(O)OCC54)CC3(C2)C1OC1CCCCO1

Scaffold Graph level:
CC1CCC2C1CCC1CC34CC(CCC3C12)C(C)C4CC1CCCCC1

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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: Diterpenoids

NP Classifier Class: Kaurane and Phyllocladane diterpenoids

NP-Likeness score: 3.239

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Chemical structure download