Trefoliol C

Details

• Internal ID: 0050d72e-24bd-49ae-ae6f-08578b23737d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes
• IUPAC Name: (3bS,6aR,7aR)-3-(hydroxymethyl)-5,5,7a-trimethyl-1,2,3b,4,6,6a-hexahydrocyclopenta[a]pentalen-7-one
• InChI: InChI=1S/C15H22O2/c1-14(2)6-10-11(7-14)13(17)15(3)5-4-9(8-16)12(10)15/h10-11,16H,4-8H2,1-3H3/t10-,11+,15+/m0/s1
• InChI Key: HGQHREUJQQAMKD-FIXISWKDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8387	83.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6630	66.30%
OATP2B1 inhibitior	-	0.8425	84.25%
OATP1B1 inhibitior	+	0.9108	91.08%
OATP1B3 inhibitior	+	0.9059	90.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5342	53.42%
BSEP inhibitior	-	0.7771	77.71%
P-glycoprotein inhibitior	-	0.9366	93.66%
P-glycoprotein substrate	-	0.9033	90.33%
CYP3A4 substrate	+	0.5183	51.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8045	80.45%
CYP3A4 inhibition	-	0.8480	84.80%
CYP2C9 inhibition	-	0.6680	66.80%
CYP2C19 inhibition	-	0.7522	75.22%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	-	0.6887	68.87%
CYP2C8 inhibition	-	0.9355	93.55%
CYP inhibitory promiscuity	-	0.7588	75.88%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5909	59.09%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.5925	59.25%
Skin irritation	-	0.5475	54.75%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6651	66.51%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5964	59.64%
skin sensitisation	-	0.5558	55.58%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5740	57.40%
Acute Oral Toxicity (c)	III	0.7192	71.92%
Estrogen receptor binding	-	0.8208	82.08%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6109	61.09%
Glucocorticoid receptor binding	-	0.5766	57.66%
Aromatase binding	-	0.7497	74.97%
PPAR gamma	-	0.7206	72.06%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9765	97.65%

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	95.91%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.38%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.30%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591292
• LOTUS: LTS0126315
• wikiData: Q105027924