2,5-dimethyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2-diol

Details

• Internal ID: 5de60bd1-47f2-4b41-b036-1fc08ce0ab85
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,5-dimethyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2-diol
• InChI: InChI=1S/C15H22O2/c1-9(2)11-6-5-10(3)12-7-8-15(4,17)14(16)13(11)12/h5-6,9,14,16-17H,7-8H2,1-4H3
• InChI Key: CODNRFYJXVEFBP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.7605	76.05%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6561	65.61%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.9644	96.44%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9623	96.23%
P-glycoprotein substrate	-	0.8161	81.61%
CYP3A4 substrate	+	0.5130	51.30%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	+	0.3712	37.12%
CYP3A4 inhibition	-	0.8567	85.67%
CYP2C9 inhibition	-	0.8748	87.48%
CYP2C19 inhibition	-	0.7692	76.92%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	+	0.6692	66.92%
CYP2C8 inhibition	-	0.8725	87.25%
CYP inhibitory promiscuity	-	0.8754	87.54%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5758	57.58%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.7849	78.49%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8379	83.79%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6454	64.54%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	-	0.5457	54.57%
skin sensitisation	+	0.4822	48.22%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8416	84.16%
Acute Oral Toxicity (c)	III	0.7976	79.76%
Estrogen receptor binding	-	0.8130	81.30%
Androgen receptor binding	-	0.5376	53.76%
Thyroid receptor binding	+	0.5834	58.34%
Glucocorticoid receptor binding	-	0.7025	70.25%
Aromatase binding	-	0.9058	90.58%
PPAR gamma	-	0.7304	73.04%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9222	92.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.13%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	87.72%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.57%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.97%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.87%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.67%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.41%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	80.04%	97.79%

Plants that contains it

• Litsea verticillata

Cross-Links

• PubChem: 45783041
• LOTUS: LTS0118229
• wikiData: Q104966732