Summary

IMPPAT Phytochemical identifier: IMPHY006432

Phytochemical name: (1S,3'E,3a'S,6'R,8'S)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[2-benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione

Synonymous chemical names:
angeolide

External chemical identifiers:
CID:54607915, ChEBI:175020

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Chemical structure information

SMILES:
CCC/C=C1/OC(=O)C2=C[C@H]3CC[C@@]12[C@]1(OC(=O)C2=C1CCC=C2)[C@H]3CCC

InChI:
InChI=1S/C24H28O4/c1-3-5-11-20-23-13-12-15(14-19(23)22(26)27-20)17(8-4-2)24(23)18-10-7-6-9-16(18)21(25)28-24/h6,9,11,14-15,17H,3-5,7-8,10,12-13H2,1-2H3/b20-11+/t15-,17+,23+,24+/m1/s1

InChIKey:
DZMFTLLDUYBHLI-FSEWZPIJSA-N

DeepSMILES:
CCC/C=C/OC=O)C=C[C@H]CC[C@@]/96[C@]OC=O)C=C5CCC=C6))))))))[C@H]6CCC

Functional groups:
C/C=C1CC(=CC)C(=O)O1, O=C1OCC2=C1C=CCC2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1OC(=O)C2=CC3CCC12C1(C3)OC(=O)C2=C1CCC=C2

Scaffold Graph/Node level:
CC1OC(O)C2CC3CCC12C1(C3)OC(O)C2CCCCC21

Scaffold Graph level:
CC1CC2(CC3CCC24C(C)CC(C)C4C3)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isobenzofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 3.516

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Chemical structure download