Tricholopardin B

Details

• Internal ID: 224b4eb7-4ac6-43fb-af25-58f0b8dbb0a2
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3E,4R)-4-hydroxy-3-[2-[(1S,3S)-3-(2-hydroxyethyl)-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
• InChI: InChI=1S/C17H26O4/c1-11-4-5-12(8-9-18)17(2,3)14(11)7-6-13-15(19)10-21-16(13)20/h6,12,14-15,18-19H,1,4-5,7-10H2,2-3H3/b13-6+/t12-,14-,15-/m0/s1
• InChI Key: ZURNGSSIRKXLHY-FBBPVMQASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL4443819

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9035	90.35%
Caco-2	+	0.6360	63.60%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8173	81.73%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8212	82.12%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5477	54.77%
P-glycoprotein inhibitior	-	0.8876	88.76%
P-glycoprotein substrate	-	0.7211	72.11%
CYP3A4 substrate	+	0.6201	62.01%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.8982	89.82%
CYP2C9 inhibition	-	0.8815	88.15%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8605	86.05%
CYP2C8 inhibition	-	0.7184	71.84%
CYP inhibitory promiscuity	-	0.9224	92.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.6089	60.89%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.8355	83.55%
Skin irritation	-	0.5872	58.72%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.5170	51.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5598	55.98%
skin sensitisation	-	0.7963	79.63%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7943	79.43%
Acute Oral Toxicity (c)	III	0.6138	61.38%
Estrogen receptor binding	+	0.6520	65.20%
Androgen receptor binding	-	0.5120	51.20%
Thyroid receptor binding	+	0.5572	55.72%
Glucocorticoid receptor binding	+	0.8383	83.83%
Aromatase binding	+	0.6340	63.40%
PPAR gamma	-	0.5126	51.26%
Honey bee toxicity	-	0.8080	80.80%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9363	93.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.44%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	89.76%	95.93%
CHEMBL2581	P07339	Cathepsin D	89.24%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.43%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.79%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.67%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720760
• LOTUS: LTS0228149
• wikiData: Q105384084