Summary

IMPPAT Phytochemical identifier: IMPHY006663

Phytochemical name: Acetoxyvalerenic Acid

Synonymous chemical names:
acetoxyvalerenic acid

External chemical identifiers:
CID:6537490, ChEMBL:CHEMBL1401208, ZINC:ZINC000017263727, MolPort-001-742-274

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC(=C2[C@H]1[C@H](C)CC[C@H]2/C=C(/C(=O)O)C)C

InChI:
InChI=1S/C17H24O4/c1-9-5-6-13(7-11(3)17(19)20)15-10(2)8-14(16(9)15)21-12(4)18/h7,9,13-14,16H,5-6,8H2,1-4H3,(H,19,20)/b11-7+/t9-,13+,14-,16+/m1/s1

InChIKey:
VBBXZFLAYWAXSK-HYJCDKNOSA-N

DeepSMILES:
CC=O)O[C@@H]CC=C[C@H]5[C@H]C)CC[C@H]6/C=C/C=O)O))C)))))))))C

Functional groups:
C/C(=CC)C(=O)O, CC(=O)OC, CC(C)=C(C)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Valerenane sesquiterpenoids

NP-Likeness score: 2.563

---

Chemical structure download