Summary

IMPPAT Phytochemical identifier: IMPHY014795

Phytochemical name: Absinthin

Synonymous chemical names:
absinthin

External chemical identifiers:
CID:442138, ChEBI:2366, ZINC:ZINC000008214476, FDASRS:OE5992O64P, SureChEMBL:SCHEMBL873059, MolPort-028-600-130

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]([C@H]1C2=C(C)[C@H]2[C@@H]1[C@@H]1[C@@H]3[C@]2(C(=C1)C)[C@H]1OC(=O)[C@H]([C@@H]1CC[C@]3(C)O)C)(C)O

InChI:
InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

InChIKey:
PZHWYURJZAPXAN-ILOFNVQHSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C(=CC4C3C3C=CC45C3CCCC3CC(=O)OC35)C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(CC4C3C3CCC45C3CCCC3CC(O)OC35)C2O1

Scaffold Graph level:
CC1CC2CCCC3C(CC4C3C3CCC45C4CC(C)CC4CCCC35)C2C1

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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: 2.638

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Chemical structure download