Summary

IMPPAT Phytochemical identifier: IMPHY011929

Phytochemical name: Elaterin

Synonymous chemical names:
elaterin

Chemical structure information

SMILES:
CC(=O)OC(/C=C/C(=O)C([C@H]1C(O)CC2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2C1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C

InChI:
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19?,21?,22-,25-,29?,30+,31-,32?/m0/s1

InChIKey:
NDYMQXYDSVBNLL-KLTCPQHYSA-N

DeepSMILES:
CC=O)OC/C=C/C=O)C[C@H]CO)CC[C@]5C)CC=O)[C@@][C@H]6CC=CC6C=CO)C=O)C6C)C))))))))))C)))))C)))))O)C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=CCC3C4CCCC4CC(=O)C23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CC(O)C23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CC(C)C23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cucurbitane triterpenoids

NP-Likeness score: 3.153

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Chemical structure download