Trichapargin A

Details

• Internal ID: f32be61e-4aa4-44c9-ba4b-94176c9f7819
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4S,4aS,8aS)-1-[(2R)-1-hydroxypropan-2-yl]-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
• InChI: InChI=1S/C15H26O2/c1-10-6-7-15(17)12(3)4-5-13(11(2)9-16)14(15)8-10/h8,11-14,16-17H,4-7,9H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1
• InChI Key: YSMIVLKCCCKQBB-AHDPXTMNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8601	86.01%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5012	50.12%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5635	56.35%
BSEP inhibitior	-	0.8957	89.57%
P-glycoprotein inhibitior	-	0.9461	94.61%
P-glycoprotein substrate	-	0.7442	74.42%
CYP3A4 substrate	+	0.5110	51.10%
CYP2C9 substrate	-	0.7534	75.34%
CYP2D6 substrate	-	0.7552	75.52%
CYP3A4 inhibition	-	0.5568	55.68%
CYP2C9 inhibition	-	0.8690	86.90%
CYP2C19 inhibition	-	0.8292	82.92%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.7933	79.33%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.7205	72.05%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6380	63.80%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8770	87.70%
Skin irritation	-	0.6508	65.08%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5615	56.15%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6358	63.58%
skin sensitisation	-	0.6520	65.20%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7470	74.70%
Acute Oral Toxicity (c)	III	0.8229	82.29%
Estrogen receptor binding	-	0.7078	70.78%
Androgen receptor binding	+	0.5509	55.09%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5109	51.09%
Aromatase binding	-	0.6686	66.86%
PPAR gamma	-	0.8470	84.70%
Honey bee toxicity	-	0.9341	93.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9504	95.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	85.31%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.09%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.64%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.85%	90.24%
CHEMBL4208	P20618	Proteasome component C5	81.70%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.52%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.28%	86.00%
CHEMBL4072	P07858	Cathepsin B	81.22%	93.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591645
• LOTUS: LTS0055777
• wikiData: Q105359943