(4S)-4-hydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one

Details

• Internal ID: 0d709be9-8836-4f83-a50e-32e60712073b
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (4S)-4-hydroxy-4,7-dimethyl-2-propan-2-ylnaphthalen-1-one
• SMILES (Canonical): CC1=CC2=C(C=C1)C(C=C(C2=O)C(C)C)(C)O
• SMILES (Isomeric): CC1=CC2=C(C=C1)[C@@](C=C(C2=O)C(C)C)(C)O
• InChI: InChI=1S/C15H18O2/c1-9(2)12-8-15(4,17)13-6-5-10(3)7-11(13)14(12)16/h5-9,17H,1-4H3/t15-/m0/s1
• InChI Key: CNZCFICJJNMIPR-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.98
• 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	+	0.9004	90.04%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8319	83.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9348	93.48%
OATP1B3 inhibitior	+	0.9638	96.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7256	72.56%
P-glycoprotein inhibitior	-	0.9343	93.43%
P-glycoprotein substrate	-	0.9052	90.52%
CYP3A4 substrate	-	0.5378	53.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8224	82.24%
CYP3A4 inhibition	-	0.6803	68.03%
CYP2C9 inhibition	+	0.6062	60.62%
CYP2C19 inhibition	+	0.8894	88.94%
CYP2D6 inhibition	-	0.6104	61.04%
CYP1A2 inhibition	+	0.7566	75.66%
CYP2C8 inhibition	-	0.9547	95.47%
CYP inhibitory promiscuity	+	0.7963	79.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8524	85.24%
Carcinogenicity (trinary)	Non-required	0.5892	58.92%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.5100	51.00%
Skin irritation	-	0.5390	53.90%
Skin corrosion	-	0.9474	94.74%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6352	63.52%
Micronuclear	-	0.6982	69.82%
Hepatotoxicity	+	0.7181	71.81%
skin sensitisation	+	0.8059	80.59%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6217	62.17%
Acute Oral Toxicity (c)	III	0.7309	73.09%
Estrogen receptor binding	+	0.5692	56.92%
Androgen receptor binding	-	0.5547	55.47%
Thyroid receptor binding	+	0.5305	53.05%
Glucocorticoid receptor binding	-	0.7262	72.62%
Aromatase binding	-	0.4948	49.48%
PPAR gamma	-	0.6566	65.66%
Honey bee toxicity	-	0.9602	96.02%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL284	P27487	Dipeptidyl peptidase IV	86.65%	95.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.34%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.60%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.31%	90.24%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.99%	96.67%
CHEMBL4581	P52732	Kinesin-like protein 1	82.55%	93.18%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.09%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.86%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	80.32%	94.73%

Plants that contains it

• Heterotheca inuloides
• Heterotheca subaxillaris

Cross-Links

• PubChem: 162912882
• LOTUS: LTS0191726
• wikiData: Q104966494