Trichapargin B

Details

• Internal ID: 13f567b6-988d-4b75-9267-4d070f7d1f30
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
• InChI: InChI=1S/C15H26O2/c1-9(2)12-8-14(16)11(4)15(17)6-5-10(3)7-13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
• InChI Key: OPICWDQWQDCFMW-NJVJYBDUSA-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: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7845	78.45%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5102	51.02%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9227	92.27%
OATP1B3 inhibitior	+	0.9245	92.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9239	92.39%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.7235	72.35%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7574	75.74%
CYP2D6 substrate	-	0.7094	70.94%
CYP3A4 inhibition	-	0.8382	83.82%
CYP2C9 inhibition	-	0.8050	80.50%
CYP2C19 inhibition	-	0.6952	69.52%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.7580	75.80%
CYP2C8 inhibition	-	0.9495	94.95%
CYP inhibitory promiscuity	-	0.6861	68.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5530	55.30%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9220	92.20%
Skin irritation	+	0.5142	51.42%
Skin corrosion	-	0.9266	92.66%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6617	66.17%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5029	50.29%
skin sensitisation	+	0.5592	55.92%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8604	86.04%
Acute Oral Toxicity (c)	I	0.5077	50.77%
Estrogen receptor binding	-	0.7720	77.20%
Androgen receptor binding	-	0.5585	55.85%
Thyroid receptor binding	-	0.6046	60.46%
Glucocorticoid receptor binding	-	0.5808	58.08%
Aromatase binding	-	0.8059	80.59%
PPAR gamma	-	0.7305	73.05%
Honey bee toxicity	-	0.7882	78.82%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9418	94.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.42%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.04%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.52%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.00%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.31%	93.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591646
• LOTUS: LTS0023012
• wikiData: Q105196308