2-Hydroxypiperitone

Details

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Internal ID fdb12e47-b780-4709-a2c9-575a6adf8769
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name 2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
SMILES (Canonical) CC1=C(C(=O)C(CC1)C(C)C)O
SMILES (Isomeric) CC1=C(C(=O)C(CC1)C(C)C)O
InChI InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3
InChI Key QSIMLPCPCXVYDD-UHFFFAOYSA-N
Popularity 105 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16O2
Molecular Weight 168.23 g/mol
Exact Mass 168.115029749 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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2-Hydroxypiperitone
Barosma camphor
Buchu camphor
Buccocamphor
490-03-9
1-p-menthen-2-ol-3-one
2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
UNII-4221SIG7EK
2-Cyclohexen-1-one, 2-hydroxy-3-methyl-6-(1-methylethyl)-
4221SIG7EK
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Hydroxypiperitone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.5182 51.82%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Mitochondria 0.7157 71.57%
OATP2B1 inhibitior - 0.8358 83.58%
OATP1B1 inhibitior + 0.9506 95.06%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.9344 93.44%
P-glycoprotein inhibitior - 0.9748 97.48%
P-glycoprotein substrate - 0.9352 93.52%
CYP3A4 substrate - 0.6248 62.48%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8915 89.15%
CYP2C9 inhibition - 0.7865 78.65%
CYP2C19 inhibition - 0.7780 77.80%
CYP2D6 inhibition - 0.8212 82.12%
CYP1A2 inhibition - 0.6924 69.24%
CYP2C8 inhibition - 0.9914 99.14%
CYP inhibitory promiscuity - 0.7772 77.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8328 83.28%
Carcinogenicity (trinary) Non-required 0.6199 61.99%
Eye corrosion - 0.9191 91.91%
Eye irritation + 0.8564 85.64%
Skin irritation + 0.7235 72.35%
Skin corrosion - 0.8370 83.70%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7012 70.12%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.7658 76.58%
skin sensitisation + 0.7916 79.16%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5289 52.89%
Acute Oral Toxicity (c) III 0.7775 77.75%
Estrogen receptor binding - 0.8888 88.88%
Androgen receptor binding - 0.6162 61.62%
Thyroid receptor binding - 0.7770 77.70%
Glucocorticoid receptor binding - 0.7461 74.61%
Aromatase binding - 0.9146 91.46%
PPAR gamma - 0.8451 84.51%
Honey bee toxicity - 0.9770 97.70%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9417 94.17%

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 93.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.32% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.20% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.69% 93.40%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.17% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.89% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.57% 96.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.21% 97.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.70% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.33% 91.11%
CHEMBL1871 P10275 Androgen Receptor 80.52% 96.43%

Plants that contains it

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Cross-Links

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PubChem 79023
NPASS NPC13402
LOTUS LTS0036268
wikiData Q21546974