Summary

IMPPAT Phytochemical identifier: IMPHY001335

Phytochemical name: Darutoside

Synonymous chemical names:
darutoside

External chemical identifiers:
CID:44715524, ChEMBL:CHEMBL4105670, ZINC:ZINC000067903362, FDASRS:EG8ODI0780, MolPort-001-741-463

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](CO)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1

InChIKey:
QWWPCQGHWWNGET-LCVVDEIYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]CC[C@@][C@@H]C6C)C))CCC=C[C@@]CC[C@@H]%106)))C)[C@H]CO))O))))))))C))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CC(OC4CCCCO4)CCC3C2CCC1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4CCCCC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4CCCCC43)C2)CC1

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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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.257

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Chemical structure download