5-[5-(hydroxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

Details

• Internal ID: fa3c8bc3-0694-42ac-8c8d-4ffe8c6a0434
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: 5-[5-(hydroxymethyl)-1,2,5-trimethyl-3-oxo-6,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
• InChI: InChI=1S/C20H32O4/c1-13(10-18(23)24)7-9-20(4)14(2)17(22)11-16-15(20)6-5-8-19(16,3)12-21/h11,13-15,21H,5-10,12H2,1-4H3,(H,23,24)
• InChI Key: NMAKPYRBEIRSSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7649	76.49%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8961	89.61%
OATP2B1 inhibitior	-	0.8671	86.71%
OATP1B1 inhibitior	+	0.8578	85.78%
OATP1B3 inhibitior	+	0.7897	78.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6037	60.37%
BSEP inhibitior	-	0.4514	45.14%
P-glycoprotein inhibitior	-	0.7774	77.74%
P-glycoprotein substrate	-	0.6564	65.64%
CYP3A4 substrate	+	0.6117	61.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9132	91.32%
CYP3A4 inhibition	-	0.5856	58.56%
CYP2C9 inhibition	-	0.9355	93.55%
CYP2C19 inhibition	-	0.9589	95.89%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.9193	91.93%
CYP2C8 inhibition	-	0.9089	90.89%
CYP inhibitory promiscuity	-	0.9254	92.54%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7158	71.58%
Eye corrosion	-	0.9942	99.42%
Eye irritation	-	0.9242	92.42%
Skin irritation	+	0.5919	59.19%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6411	64.11%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5649	56.49%
skin sensitisation	-	0.8658	86.58%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7769	77.69%
Acute Oral Toxicity (c)	III	0.8030	80.30%
Estrogen receptor binding	+	0.8589	85.89%
Androgen receptor binding	+	0.5955	59.55%
Thyroid receptor binding	+	0.7137	71.37%
Glucocorticoid receptor binding	+	0.7418	74.18%
Aromatase binding	+	0.7156	71.56%
PPAR gamma	-	0.5149	51.49%
Honey bee toxicity	-	0.9001	90.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.13%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.45%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	89.04%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.61%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.69%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.89%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.51%	90.71%

Plants that contains it

• Haplopappus pulchellus

Cross-Links

• PubChem: 162861491
• LOTUS: LTS0154839
• wikiData: Q105181669