Summary

IMPPAT Phytochemical identifier: IMPHY002601

Phytochemical name: Helioscopinolide C

Synonymous chemical names:
helioscopinolide c

External chemical identifiers:
CID:101627297, ZINC:ZINC000238736553

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Chemical structure information

SMILES:
O=C1C[C@@]2(C)[C@@H]3C[C@H]4OC(=O)C(=C4C=C3CC[C@@H]2C([C@@H]1O)(C)C)C

InChI:
InChI=1S/C20H26O4/c1-10-12-7-11-5-6-16-19(2,3)17(22)14(21)9-20(16,4)13(11)8-15(12)24-18(10)23/h7,13,15-17,22H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,20+/m1/s1

InChIKey:
PTWUMSGLZPRHJW-RZRATATOSA-N

DeepSMILES:
O=CC[C@@]C)[C@@H]C[C@H]OC=O)C=C5C=C9CC[C@@H]%13C[C@@H]%17O))C)C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CCC3=CC4=CC(=O)OC4CC3C2C1

Scaffold Graph/Node level:
OC1CCC2CCC3CC4CC(O)OC4CC3C2C1

Scaffold Graph level:
CC1CC2CC3CCC4CCC(C)CC4C3CC2C1

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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: 3.315

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Chemical structure download