Summary

IMPPAT Phytochemical identifier: IMPHY005577

Phytochemical name: Arctiopicrin

Synonymous chemical names:
arctiopicrin

External chemical identifiers:
CID:5281423, ChEBI:2810

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Chemical structure information

SMILES:
OC/C/1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)OC(=O)C(CO)C

InChI:
InChI=1S/C19H26O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,12,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b11-5+,14-8-/t12?,15-,16+,17+/m0/s1

InChIKey:
VOOFFTMORIBISQ-UMRVURNHSA-N

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

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, 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: 3.142

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Chemical structure download