Atracylenolid

Details

• Internal ID: 71e66981-c8a3-44dd-84dc-09854850c694
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,8aR)-4,7-dimethyl-1-propan-2-yl-2,5,6,8a-tetrahydro-1H-naphthalen-4a-ol
• InChI: InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h5,9-10,13-14,16H,6-8H2,1-4H3/t13-,14+,15?/m1/s1
• InChI Key: YNLHYEKVZRPZOZ-GNXJLENFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• YNLHYEKVZRPZOZ-GNXJLENFSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.8504	85.04%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4991	49.91%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9052	90.52%
P-glycoprotein inhibitior	-	0.9422	94.22%
P-glycoprotein substrate	-	0.8713	87.13%
CYP3A4 substrate	-	0.5162	51.62%
CYP2C9 substrate	-	0.5471	54.71%
CYP2D6 substrate	-	0.7267	72.67%
CYP3A4 inhibition	-	0.8578	85.78%
CYP2C9 inhibition	-	0.8170	81.70%
CYP2C19 inhibition	-	0.7132	71.32%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.8409	84.09%
CYP2C8 inhibition	-	0.9399	93.99%
CYP inhibitory promiscuity	-	0.7641	76.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5772	57.72%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.7855	78.55%
Skin irritation	+	0.6901	69.01%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5578	55.78%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5526	55.26%
skin sensitisation	+	0.7279	72.79%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7157	71.57%
Acute Oral Toxicity (c)	III	0.8500	85.00%
Estrogen receptor binding	-	0.8450	84.50%
Androgen receptor binding	-	0.6161	61.61%
Thyroid receptor binding	-	0.6352	63.52%
Glucocorticoid receptor binding	-	0.6450	64.50%
Aromatase binding	-	0.7896	78.96%
PPAR gamma	-	0.6913	69.13%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9656	96.56%

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	97.58%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.49%	94.75%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.44%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.44%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.06%	100.00%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 91750207
• NPASS: NPC290907