Summary

IMPPAT Phytochemical identifier: IMPHY017853

Phytochemical name: gamma-Ponalactone

Synonymous chemical names:
γ-ponalactone

External chemical identifiers:
CID:91748791

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Chemical structure information

SMILES:
O=C1O[C@@H](C(C)C)C2=C[C@H]3[C@H]4[C@@](C2=C1)(C)C1OC1[C@H]([C@@]4(C)C(=O)O3)O

InChI:
InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13?,14-,15+,16?,18-,19-/m0/s1

InChIKey:
KDORDIOOUCRJPK-SCACORCISA-N

DeepSMILES:
O=CO[C@@H]CC)C))C=C[C@H][C@H][C@@]C6=C%10))C)COC3[C@H][C@@]7C)C=O)O%10)))O

Functional groups:
CC1OC1C, CC=C1COC(=O)C=C1C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=CC3OC(=O)C4CC5OC5C2C34)CO1

Scaffold Graph/Node level:
OC1CC2C(CO1)CC1OC(O)C3CC4OC4C2C13

Scaffold Graph level:
CC1CCC2CC3CC(C)C4CC5CC5C(C2C1)C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Nagilactone diterpenoids

NP-Likeness score: 3.462

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Chemical structure download