Summary

IMPPAT Phytochemical identifier: IMPHY013902

Phytochemical name: 19-Acetylgnaphalin(terpene)

Synonymous chemical names:
teucrin h3

External chemical identifiers:
CID:182444, ZINC:ZINC000005648759

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Chemical structure information

SMILES:
CC(=O)OC[C@@]12C(=O)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C

InChI:
InChI=1S/C22H26O7/c1-13-8-18(24)22(12-27-14(2)23)17(4-3-6-20(22)11-28-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-17H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,20+,21-,22+/m1/s1

InChIKey:
IWEPQKLANYKTAS-UKLMFHPYSA-N

DeepSMILES:
CC=O)OC[C@@]C=O)C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C

Functional groups:
CC(C)=O, COC(C)=O, C[C@@]1(C)CO1, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CC(c3ccoc3)OC2=O)C2CCCC3(CO3)C12

Scaffold Graph/Node level:
OC1CCC2(CC(C3CCOC3)OC2O)C2CCCC3(CO3)C12

Scaffold Graph level:
CC1CCC2(CC(C3CCCC3)CC2C)C2CCCC3(CC3)C12

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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: Colensane and Clerodane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 3.025

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Chemical structure download