Summary

IMPPAT Phytochemical identifier: IMPHY001544

Phytochemical name: Aguerin B

Synonymous chemical names:
aguerin b

External chemical identifiers:
CID:155102, ChEMBL:CHEMBL520721, ZINC:ZINC000005158262

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C

InChI:
InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1

InChIKey:
ZGDWDAMVZDRRQA-NQLMQOPMSA-N

DeepSMILES:
O[C@H]C[C@@H][C@H]C5=C))[C@H]OC=O)C=C)[C@@H]5[C@H]CC%10=C)))OC=O)C=C)C

Functional groups:
C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)CCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCC(C)C32)C1C

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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: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.39

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Chemical structure download