Summary

IMPPAT Phytochemical identifier: IMPHY014931

Phytochemical name: Heliangin

Synonymous chemical names:
heliangine

External chemical identifiers:
CID:5838160

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1CC2(C)OC2CC(/C(=CC2C1C(=C)C(=O)O2)/C)O)C

InChI:
InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7-

InChIKey:
DZTWAOVNNLDWNH-QZTBCQRESA-N

DeepSMILES:
C/C=C/C=O)OCCCC)OC3CC/C=CCC%11C=C)C=O)O5))))))/C))O))))))))))C

Functional groups:
C/C=C(C)C, C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC1OC1(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC3OC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCC3OC3CCC21

Scaffold Graph level:
CC1CC2CCCCC3CC3CCC2C1C

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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: 3.719

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Chemical structure download