Summary

IMPPAT Phytochemical identifier: IMPHY016489

Phytochemical name: 9-Aristolen-1alpha-ol

Synonymous chemical names:
9-aristolen-1α-ol

External chemical identifiers:
CID:102117208

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Chemical structure information

SMILES:
C[C@H]1CC[C@H](C2=CC[C@H]3[C@]([C@H]12)(C)C3(C)C)O

InChI:
InChI=1S/C15H24O/c1-9-5-7-11(16)10-6-8-12-14(2,3)15(12,4)13(9)10/h6,9,11-13,16H,5,7-8H2,1-4H3/t9-,11+,12+,13+,15-/m0/s1

InChIKey:
ZPFFJIJBTBCRAA-VQUITAKWSA-N

DeepSMILES:
C[C@H]CC[C@H]C=CC[C@H][C@][C@H]%106)C)C3C)C)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Aristolane sesquiterpenoids

NP-Likeness score: 2.474

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Chemical structure download