Summary

IMPPAT Phytochemical identifier: IMPHY004173

Phytochemical name: Chamomillol

Synonymous chemical names:
chamomillol

External chemical identifiers:
CID:102095305, ZINC:ZINC000014918738

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Chemical structure information

SMILES:
CC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C

InChI:
InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m1/s1

InChIKey:
MUROKQYXIPVTGD-QPSCCSFWSA-N

DeepSMILES:
CC=C[C@H][C@@H]CC6))[C@H]C)CC[C@]6O)CC)C

Functional groups:
CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.791

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Chemical structure download