Summary

IMPPAT Phytochemical identifier: IMPHY004158

Phytochemical name: Helioscopinolide A

Synonymous chemical names:
helioscopinolide a

External chemical identifiers:
CID:10245246, ChEMBL:CHEMBL469645, ZINC:ZINC000038420766

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Chemical structure information

SMILES:
O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@H](C([C@H]2CC1)(C)C)O

InChI:
InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1

InChIKey:
KZIADLALQLRZIQ-RXFYRGCNSA-N

DeepSMILES:
O=CO[C@H]C=C5C))C=C[C@@H]C6)[C@]C)CC[C@H]C[C@H]6CC%10)))C)C))O

Functional groups:
CC(C)=CC1=C(C)C(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=C3CCC4CCCCC4C3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCC4CCCCC4C3CC2O1

Scaffold Graph level:
CC1CC2CC3CCC4CCCCC4C3CC2C1

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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: Diterpenoids

NP Classifier Class: Furanoabietane diterpenoids

NP-Likeness score: 3.434

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Chemical structure download