3-methyl-5-[(1R)-1,2,5,5-tetramethyl-7-oxo-4a,6-dihydro-4H-naphthalen-1-yl]pentanoic acid

Details

• Internal ID: f9706282-500e-47a4-a7d8-5da7353896df
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3-methyl-5-[(1R)-1,2,5,5-tetramethyl-7-oxo-4a,6-dihydro-4H-naphthalen-1-yl]pentanoic acid
• SMILES (Canonical): CC1=CCC2C(=CC(=O)CC2(C)C)C1(C)CCC(C)CC(=O)O
• SMILES (Isomeric): CC1=CCC2C(=CC(=O)CC2(C)C)[C@]1(C)CCC(C)CC(=O)O
• InChI: InChI=1S/C20H30O3/c1-13(10-18(22)23)8-9-20(5)14(2)6-7-16-17(20)11-15(21)12-19(16,3)4/h6,11,13,16H,7-10,12H2,1-5H3,(H,22,23)/t13?,16?,20-/m1/s1
• InChI Key: QZOXFPXAAQSWEA-VRGJXPMKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.78
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7049	70.49%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8592	85.92%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9135	91.35%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6335	63.35%
P-glycoprotein inhibitior	-	0.7175	71.75%
P-glycoprotein substrate	-	0.7034	70.34%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7473	74.73%
CYP2C9 inhibition	-	0.9022	90.22%
CYP2C19 inhibition	-	0.8918	89.18%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.9382	93.82%
CYP2C8 inhibition	-	0.9276	92.76%
CYP inhibitory promiscuity	-	0.8939	89.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6642	66.42%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9520	95.20%
Skin irritation	+	0.6738	67.38%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4013	40.13%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5232	52.32%
skin sensitisation	+	0.4843	48.43%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5692	56.92%
Acute Oral Toxicity (c)	III	0.8934	89.34%
Estrogen receptor binding	+	0.6659	66.59%
Androgen receptor binding	+	0.5521	55.21%
Thyroid receptor binding	+	0.6154	61.54%
Glucocorticoid receptor binding	+	0.6865	68.65%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	+	0.5868	58.68%
Honey bee toxicity	-	0.9211	92.11%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.67%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.59%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.34%	99.15%
CHEMBL221	P23219	Cyclooxygenase-1	86.91%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.89%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.90%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.50%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL3776	Q14790	Caspase-8	80.60%	97.06%

Plants that contains it

• Ophryosporus charua

Cross-Links

• PubChem: 101713122
• LOTUS: LTS0113265
• wikiData: Q105232255