Summary

IMPPAT Phytochemical identifier: IMPHY007682

Phytochemical name: borapetoside D

Synonymous chemical names:
borapetoside d

External chemical identifiers:
CID:46886851, ChEMBL:CHEMBL1097582, ZINC:ZINC000095539270

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](c3cocc3)C[C@]3(C)[C@H]4C[C@@H]([C@@]5([C@H]3CCC=C5C(=O)OC)C)OC4=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1

InChIKey:
RDANOZJKKFLLEO-KBAPQYMASA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@@H]ccocc5)))))C[C@]C)[C@H]C[C@@H][C@@][C@H]6CCC=C6C=O)OC))))))))C))OC5=O))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC1C(CC(OC1CCCC(COC3CCCCO3)O1)c1ccoc1)C1CCC=CC21

Scaffold Graph/Node level:
OC1OC2CC1C(CC(OC1CCCC(COC3CCCCO3)O1)C1CCOC1)C1CCCCC21

Scaffold Graph level:
CC1CC2CC1C(CC(CC1CCCC(CCC3CCCCC3)C1)C1CCCC1)C1CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 2.462

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Chemical structure download