Summary

IMPPAT Phytochemical identifier: IMPHY017832

Phytochemical name: Methyl valerenate

Synonymous chemical names:
methyl valerenate

External chemical identifiers:
CID:91747312

---

Chemical structure information

SMILES:
COC(=O)/C(=C[C@@H]1CC[C@@H](C2C1=C(C)CC2)C)/C

InChI:
InChI=1S/C16H24O2/c1-10-5-7-13(9-12(3)16(17)18-4)15-11(2)6-8-14(10)15/h9-10,13-14H,5-8H2,1-4H3/b12-9-/t10-,13-,14?/m0/s1

InChIKey:
OQZLCTPJWLOFKS-VEBDWTKXSA-N

DeepSMILES:
COC=O)/C=C[C@@H]CC[C@@H]CC6=CC)CC5)))))C))))))/C

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

---

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: 2.41

---

Chemical structure download