(1R,2R,4S)-4,7-dimethyl-1-propan-2-yl-3,4-dihydro-2H-naphthalene-1,2,6-triol

Details

• Internal ID: 0a760b4c-d344-429e-8e1c-32e01f1a749f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,4S)-4,7-dimethyl-1-propan-2-yl-3,4-dihydro-2H-naphthalene-1,2,6-triol
• InChI: InChI=1S/C15H22O3/c1-8(2)15(18)12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,14,16-18H,6H2,1-4H3/t9-,14+,15+/m0/s1
• InChI Key: CBQXOSRRUVUEKT-TZTCFGBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.5801	58.01%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7514	75.14%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9277	92.77%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8343	83.43%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.6663	66.63%
CYP3A4 substrate	-	0.5054	50.54%
CYP2C9 substrate	+	0.6261	62.61%
CYP2D6 substrate	+	0.3713	37.13%
CYP3A4 inhibition	-	0.8661	86.61%
CYP2C9 inhibition	-	0.8733	87.33%
CYP2C19 inhibition	-	0.8115	81.15%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	+	0.5940	59.40%
CYP2C8 inhibition	-	0.8821	88.21%
CYP inhibitory promiscuity	-	0.8653	86.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5093	50.93%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.7664	76.64%
Skin irritation	-	0.6414	64.14%
Skin corrosion	-	0.8438	84.38%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4799	47.99%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5360	53.60%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8708	87.08%
Acute Oral Toxicity (c)	III	0.7137	71.37%
Estrogen receptor binding	-	0.5326	53.26%
Androgen receptor binding	-	0.5258	52.58%
Thyroid receptor binding	+	0.7449	74.49%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6347	63.47%
PPAR gamma	-	0.5274	52.74%
Honey bee toxicity	-	0.9124	91.24%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9571	95.71%

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	94.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.64%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.84%	90.24%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.25%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.56%	96.09%
CHEMBL4444	P04070	Vitamin K-dependent protein C	84.83%	93.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.06%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.69%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.23%	99.15%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.65%	97.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.53%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.15%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.48%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.45%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425658
• LOTUS: LTS0109535
• wikiData: Q104952669