Summary

IMPPAT Phytochemical identifier: IMPHY001309

Phytochemical name: Anabsinthin

Synonymous chemical names:
anabsinin, anabsinthin

External chemical identifiers:
CID:44558930, ChEMBL:CHEMBL502386, ZINC:ZINC000042807138, FDASRS:7HI090W6CT

---

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@@]42[C@H]2OC(=O)[C@H]([C@@H]2CC[C@@]3(O[C@]4(C1)C)C)C)(C)O

InChI:
InChI=1S/C30H40O6/c1-12-15-7-9-27(4,33)21-18(22(15)34-25(12)31)14(3)20-19(21)17-11-29(6)30(20)23(17)28(5,36-29)10-8-16-13(2)26(32)35-24(16)30/h12-13,15-17,19-24,33H,7-11H2,1-6H3/t12-,13-,15-,16-,17+,19-,20-,21-,22-,23-,24-,27-,28-,29-,30-/m0/s1

InChIKey:
XDKZYFZYOVAAKJ-VXVJPEHISA-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@]5[C@H]OC=O)[C@H][C@@H]5CC[C@@]%10O[C@]%11C%14)C)))C)))))C)))))))))))))C)O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3C(=CC4C3C3CC5OC6CCC7CC(=O)OC7C54C63)C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(CC4C3C3CC5OC6CCC7CC(O)OC7C54C63)C2O1

Scaffold Graph level:
CC1CC2CCCC3C(CC4C3C3CC5CC6CCC7CC(C)CC7C54C63)C2C1

---

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: 2.855

---

Chemical structure download