Summary

IMPPAT Phytochemical identifier: IMPHY007648

Phytochemical name: Angustifolin

Synonymous chemical names:
angustifolin

External chemical identifiers:
CID:21575185, ChEMBL:CHEMBL517598, ZINC:ZINC000040393196, MolPort-039-338-816

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Chemical structure information

SMILES:
CO[C@H]1OC[C@]2([C@@H]1[C@]1(CCC2)COC(=O)[C@]23[C@H]1[C@H](O)C[C@H](C2)C(=C)C3=O)C

InChI:
InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1

InChIKey:
OCIBRRBOOBNKJY-CQVBDWECSA-N

DeepSMILES:
CO[C@H]OC[C@][C@@H]5[C@]CCC6)))COC=O)[C@][C@H]6[C@H]O)C[C@H]C6)C=C)C7=O)))))))))))))C

Functional groups:
C=C(C)C(C)=O, CO, COC(C)=O, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C1(CCCC2COCC21)COC3=O

Scaffold Graph/Node level:
CC1C2CCC3C4(CCCC5COCC54)COC(O)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C4(CCCC5CCCC54)CCC(C)C3(C2)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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 3.64

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Chemical structure download