Summary

IMPPAT Phytochemical identifier: IMPHY000379

Phytochemical name: Absintholide

Synonymous chemical names:
absintholide

External chemical identifiers:
CID:101087895, ZINC:ZINC000095619893

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@H]([C@@H]1C)CC[C@](C1=C2[C@]2(C)C(=O)[C@H]1[C@]1([C@@H]2[C@H](O)C2=C1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]2(C)O)C)C)(C)O

InChI:
InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1

InChIKey:
ANVQPXYQHSOZNE-UMDUJLOZSA-N

DeepSMILES:
O=CO[C@H][C@H][C@@H]5C))CC[C@]C=C7[C@]C)C=O)[C@H]5[C@][C@@H]5[C@H]O)C=C5[C@H]OC=O)[C@H][C@@H]5CC[C@]%10C)O)))))C)))))))))C)))))))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3=C(C2O1)C1C(=O)C3C2C3=C(CCCC4CC(=O)OC34)CC12

Scaffold Graph/Node level:
OC1CC2CCCC3CC4C5C(O)C(C6CCCC7CC(O)OC7C65)C4C3C2O1

Scaffold Graph level:
CC1CC2CCCC3CC4C5C(C)C(C6CCCC7CC(C)CC7C65)C4C3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.003

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Chemical structure download