Summary

IMPPAT Phytochemical identifier: IMPHY007926

Phytochemical name: Crepiside E

Synonymous chemical names:
crepiside e

External chemical identifiers:
CID:9845240, ZINC:ZINC000137813062

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC3=C)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h10-19,21-26H,1-6H2/t10-,11-,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1

InChIKey:
XNFZJASXPNFCQW-BHFRCIHZSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
C=C(C)C, C=C1CCOC1=O, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CC(OC3CCCCO3)C(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)C(OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CC(CC4CCCCC4)C(C)C32)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.092

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Chemical structure download