(+)-cis-Isopulegone

Details

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Internal ID 97b454ea-c2b7-4088-ac3a-5bec3732a807
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name (2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
SMILES (Canonical) CC1CCC(C(=O)C1)C(=C)C
SMILES (Isomeric) C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C
InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
InChI Key RMIANEGNSBUGDJ-RKDXNWHRSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16O
Molecular Weight 152.23 g/mol
Exact Mass 152.120115130 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.80

Synonyms

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(2R,5R)-isopulegone
52152-10-0
(2R,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
SCHEMBL10028630
(+)-(1r,4r)-cis-isopulegone
CHEBI:37047
DTXSID60332117
LMPR0102090043
Q27104394
(2R,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one

2D Structure

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2D Structure of (+)-cis-Isopulegone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 91.42% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.08% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.47% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.11% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 89.76% 91.49%
CHEMBL1902 P62942 FK506-binding protein 1A 87.82% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.20% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Isatis tinctoria
Mosla chinensis

Cross-Links

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PubChem 443529
LOTUS LTS0181509
wikiData Q104909088