Juncutol

Details

• Internal ID: 4678cf70-3d04-4e73-814f-bce1acde6618
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 4,9,15-trimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol
• SMILES (Canonical): CC1C2=CC(=C(C3=C2C4=C(CC3)C(=C(C=C14)O)C)C)O
• SMILES (Isomeric): CC1C2=CC(=C(C3=C2C4=C(CC3)C(=C(C=C14)O)C)C)O
• InChI: InChI=1S/C18H18O2/c1-8-13-6-15(19)9(2)11-4-5-12-10(3)16(20)7-14(8)18(12)17(11)13/h6-8,19-20H,4-5H2,1-3H3
• InChI Key: WMFIUAIMRLTGGU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₂
• Molecular Weight: 266.30 g/mol
• Exact Mass: 266.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 1021950-14-0
• 4,9,15-trimethyltetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol
• 4,9,15-trimethyltetracyclo(10.2.1.05,14.08,13)pentadeca-1,3,5(14),8(13),9,11-hexaene-3,10-diol
• RefChem:150643
• orb1681016
• CHEMBL5278340
• TN5718
• AKOS040762876
• DA-64673
• HY-133098
• CS-0110687
• F94141

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8234	82.34%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6994	69.94%
OATP2B1 inhibitior	-	0.7018	70.18%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8176	81.76%
P-glycoprotein inhibitior	-	0.8984	89.84%
P-glycoprotein substrate	-	0.8935	89.35%
CYP3A4 substrate	-	0.6148	61.48%
CYP2C9 substrate	+	0.6057	60.57%
CYP2D6 substrate	+	0.4358	43.58%
CYP3A4 inhibition	-	0.8915	89.15%
CYP2C9 inhibition	-	0.5532	55.32%
CYP2C19 inhibition	-	0.5660	56.60%
CYP2D6 inhibition	-	0.8743	87.43%
CYP1A2 inhibition	+	0.9611	96.11%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	+	0.6961	69.61%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Danger	0.4330	43.30%
Eye corrosion	-	0.9843	98.43%
Eye irritation	+	0.5665	56.65%
Skin irritation	-	0.5476	54.76%
Skin corrosion	-	0.8471	84.71%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3657	36.57%
Micronuclear	-	0.8041	80.41%
Hepatotoxicity	+	0.6565	65.65%
skin sensitisation	-	0.5908	59.08%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7863	78.63%
Acute Oral Toxicity (c)	III	0.6947	69.47%
Estrogen receptor binding	+	0.5792	57.92%
Androgen receptor binding	+	0.6002	60.02%
Thyroid receptor binding	+	0.5624	56.24%
Glucocorticoid receptor binding	+	0.6749	67.49%
Aromatase binding	-	0.7363	73.63%
PPAR gamma	+	0.6376	63.76%
Honey bee toxicity	-	0.9639	96.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.28%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.70%	91.79%
CHEMBL2581	P07339	Cathepsin D	87.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.35%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.89%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	81.38%	91.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.84%	86.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.46%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.09%	99.15%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 17757757
• LOTUS: LTS0090754
• wikiData: Q105308515