Summary

IMPPAT Phytochemical identifier: IMPHY000536

Phytochemical name: Leonotin

Synonymous chemical names:
leonotin

Chemical structure information

SMILES:
O=C1OC2C3C1(C)CCCC3(C)C([C@@](C2)(C)O)(O)CCc1ccoc1

InChI:
InChI=1S/C20H28O5/c1-17-7-4-8-18(2)15(17)14(25-16(17)21)11-19(3,22)20(18,23)9-5-13-6-10-24-12-13/h6,10,12,14-15,22-23H,4-5,7-9,11H2,1-3H3/t14?,15?,17?,18?,19-,20?/m0/s1

InChIKey:
FJNCXZZQNBKEJT-VSDHMQNDSA-N

DeepSMILES:
O=COCCC5C)CCCC6C)C[C@@]C%10)C)O))O)CCcccoc5

Functional groups:
CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC(CCc3ccoc3)C3CCCC1C23

Scaffold Graph/Node level:
OC1OC2CCC(CCC3CCOC3)C3CCCC1C23

Scaffold Graph level:
CC1CC2CCC(CCC3CCCC3)C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.954

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Chemical structure download