8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

Details

• Internal ID: 0dcdf469-d4d6-4d87-be45-0cbae8352301
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 8-(2-hydroxypropan-2-yl)-5-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
• SMILES (Canonical): CC1CCC(C2=CC(=O)CCC12)C(C)(C)O
• SMILES (Isomeric): CC1CCC(C2=CC(=O)CCC12)C(C)(C)O
• InChI: InChI=1S/C14H22O2/c1-9-4-7-13(14(2,3)16)12-8-10(15)5-6-11(9)12/h8-9,11,13,16H,4-7H2,1-3H3
• InChI Key: HKMVZPUXSBBANG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8203	82.03%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7621	76.21%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9311	93.11%
OATP1B3 inhibitior	+	0.9519	95.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	-	0.9363	93.63%
P-glycoprotein inhibitior	-	0.9614	96.14%
P-glycoprotein substrate	-	0.8235	82.35%
CYP3A4 substrate	+	0.5169	51.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.8537	85.37%
CYP2C9 inhibition	-	0.6614	66.14%
CYP2C19 inhibition	+	0.5292	52.92%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.8258	82.58%
CYP2C8 inhibition	-	0.8607	86.07%
CYP inhibitory promiscuity	-	0.8669	86.69%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5239	52.39%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7903	79.03%
Skin irritation	+	0.5328	53.28%
Skin corrosion	-	0.9739	97.39%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6477	64.77%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7515	75.15%
skin sensitisation	+	0.6512	65.12%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8340	83.40%
Acute Oral Toxicity (c)	III	0.8522	85.22%
Estrogen receptor binding	-	0.8241	82.41%
Androgen receptor binding	-	0.6339	63.39%
Thyroid receptor binding	+	0.5288	52.88%
Glucocorticoid receptor binding	-	0.5610	56.10%
Aromatase binding	-	0.9333	93.33%
PPAR gamma	-	0.8522	85.22%
Honey bee toxicity	-	0.9493	94.93%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.58%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL1871	P10275	Androgen Receptor	85.98%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.19%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.13%	96.09%

Plants that contains it

• Fabiana imbricata

Cross-Links

• PubChem: 101417813
• LOTUS: LTS0044295
• wikiData: Q105029773