(3S)-6-hydroxy-5-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-one

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b5e4d7c5-aa72-41bc-99ed-ca276699fc7d
Taxonomy	Benzenoids > Tetralins
IUPAC Name	(3S)-6-hydroxy-5-methyl-3-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-one
SMILES (Canonical)	CC1=C(C=CC2=C1CC(CC2=O)C(=C)C)O
SMILES (Isomeric)	CC1=C(C=CC2=C1C[C@@H](CC2=O)C(=C)C)O
InChI	InChI=1S/C14H16O2/c1-8(2)10-6-12-9(3)13(15)5-4-11(12)14(16)7-10/h4-5,10,15H,1,6-7H2,2-3H3/t10-/m0/s1
InChI Key	UZKOTPOLHDUORI-JTQLQIEISA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₆O₂
Molecular Weight	216.27 g/mol
Exact Mass	216.115029749 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	3.20
Atomic LogP (AlogP)	3.02
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8431	84.31%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8044	80.44%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9685	96.85%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8883	88.83%
P-glycoprotein inhibitior	-	0.9593	95.93%
P-glycoprotein substrate	-	0.7612	76.12%
CYP3A4 substrate	-	0.5496	54.96%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7973	79.73%
CYP3A4 inhibition	+	0.5539	55.39%
CYP2C9 inhibition	-	0.5759	57.59%
CYP2C19 inhibition	+	0.7433	74.33%
CYP2D6 inhibition	-	0.7345	73.45%
CYP1A2 inhibition	+	0.8535	85.35%
CYP2C8 inhibition	-	0.9117	91.17%
CYP inhibitory promiscuity	+	0.6886	68.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8224	82.24%
Carcinogenicity (trinary)	Non-required	0.6300	63.00%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.6187	61.87%
Skin irritation	-	0.5412	54.12%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7408	74.08%
Micronuclear	-	0.6523	65.23%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.7208	72.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6423	64.23%
Acute Oral Toxicity (c)	III	0.7246	72.46%
Estrogen receptor binding	-	0.8577	85.77%
Androgen receptor binding	-	0.5643	56.43%
Thyroid receptor binding	-	0.6136	61.36%
Glucocorticoid receptor binding	-	0.6061	60.61%
Aromatase binding	-	0.7181	71.81%
PPAR gamma	-	0.6097	60.97%
Honey bee toxicity	-	0.9019	90.19%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9965	99.65%

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
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.91%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.66%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.96%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.73%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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