Summary

IMPPAT Phytochemical identifier: IMPHY006203

Phytochemical name: Valerenal

Synonymous chemical names:
valerenal

External chemical identifiers:
CID:6440942, ChEBI:166676, ZINC:ZINC000033955053, SureChEMBL:SCHEMBL399594

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Chemical structure information

SMILES:
O=C/C(=C/[C@@H]1CC[C@H]([C@@H]2C1=C(C)CC2)C)/C

InChI:
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1

InChIKey:
RJZWGDPBGWGJNU-MTXIQXFFSA-N

DeepSMILES:
O=C/C=C/[C@@H]CC[C@H][C@@H]C6=CC)CC5)))))C))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: 2.701

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Chemical structure download