Summary

IMPPAT Phytochemical identifier: IMPHY007476

Phytochemical name: Orientalide

Synonymous chemical names:
orientalide

External chemical identifiers:
CID:98050571, ZINC:ZINC000100062878

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Chemical structure information

SMILES:
OC/C/1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H]([C@H](/C(=CCC1)/C=O)OC(=O)C)OC(=O)C(=C)C

InChI:
InChI=1S/C21H24O8/c1-11(2)20(25)29-19-17-12(3)21(26)28-16(17)8-14(9-22)6-5-7-15(10-23)18(19)27-13(4)24/h7-8,10,16-19,22H,1,3,5-6,9H2,2,4H3/b14-8-,15-7-/t16-,17+,18+,19+/m1/s1

InChIKey:
ICSRGCDFFKMLJW-AMVJFLEGSA-N

DeepSMILES:
OC/C=C[C@H]OC=O)C=C)[C@@H]5[C@@H][C@H]/C=CCC%13)))/C=O)))OC=O)C))))OC=O)C=C)C

Functional groups:
C/C(C)=C/C, C/C=C(C)C=O, C=C(C)C(=O)OC, C=C1CCOC1=O, CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.072

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Chemical structure download