2-Hydroxy-7-methoxycadalene

Details

• Internal ID: 294fbb6b-dfdb-4181-b160-9095f3556f0c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-ol
• InChI: InChI=1S/C16H20O2/c1-9(2)12-7-15(17)11(4)13-8-16(18-5)10(3)6-14(12)13/h6-9,17H,1-5H3
• InChI Key: RJTIYSPPUSDOGM-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 68233-94-3
• Z9H50KF32Y
• 2-Naphthalenol, 7-methoxy-1,6-dimethyl-4-(1-methylethyl)-
• 7-Methoxy-1,6-dimethyl-4-(1-methylethyl)-2-naphthalenol
• UNII-Z9H50KF32Y
• DTXSID60218407
• Q27295187

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8616	86.16%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8283	82.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9412	94.12%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7875	78.75%
P-glycoprotein inhibitior	-	0.9233	92.33%
P-glycoprotein substrate	-	0.8525	85.25%
CYP3A4 substrate	-	0.5459	54.59%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	+	0.4433	44.33%
CYP3A4 inhibition	-	0.8834	88.34%
CYP2C9 inhibition	-	0.6042	60.42%
CYP2C19 inhibition	+	0.5768	57.68%
CYP2D6 inhibition	-	0.8825	88.25%
CYP1A2 inhibition	+	0.9579	95.79%
CYP2C8 inhibition	-	0.8137	81.37%
CYP inhibitory promiscuity	-	0.5132	51.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7762	77.62%
Carcinogenicity (trinary)	Non-required	0.5368	53.68%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.5623	56.23%
Skin irritation	-	0.7824	78.24%
Skin corrosion	-	0.9832	98.32%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4879	48.79%
Micronuclear	-	0.6282	62.82%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6467	64.67%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7212	72.12%
Acute Oral Toxicity (c)	III	0.7302	73.02%
Estrogen receptor binding	+	0.7566	75.66%
Androgen receptor binding	-	0.7245	72.45%
Thyroid receptor binding	+	0.7413	74.13%
Glucocorticoid receptor binding	-	0.6683	66.83%
Aromatase binding	+	0.6120	61.20%
PPAR gamma	+	0.6723	67.23%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9617	96.17%

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	95.71%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.03%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.39%	89.62%
CHEMBL2535	P11166	Glucose transporter	89.25%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.81%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.75%	85.14%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.52%	95.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.35%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.55%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.94%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.51%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.16%	90.71%

Plants that contains it

• Gossypium hirsutum

Cross-Links

• PubChem: 155022
• LOTUS: LTS0075330
• wikiData: Q27295187