Juncuenin B

Details

• Internal ID: 63e10ff1-fa2b-4b4e-a8ec-f5170298cabd
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 8-ethenyl-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol
• SMILES (Canonical): CC1=C(C=CC2=C1CCC3=C(C(=C(C=C32)O)C)C=C)O
• SMILES (Isomeric): CC1=C(C=CC2=C1CCC3=C(C(=C(C=C32)O)C)C=C)O
• InChI: InChI=1S/C18H18O2/c1-4-12-10(2)18(20)9-16-14(12)6-5-13-11(3)17(19)8-7-15(13)16/h4,7-9,19-20H,1,5-6H2,2-3H3
• InChI Key: FJDKWDFWAXRBGQ-UHFFFAOYSA-N
• Popularity: 2 references 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: 4.60
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4065730
• SCHEMBL23754257
• AKOS040762860
• 1161681-20-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8465	84.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6837	68.37%
OATP2B1 inhibitior	-	0.5629	56.29%
OATP1B1 inhibitior	+	0.9034	90.34%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5837	58.37%
P-glycoprotein inhibitior	-	0.8977	89.77%
P-glycoprotein substrate	-	0.8985	89.85%
CYP3A4 substrate	-	0.5893	58.93%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.3929	39.29%
CYP3A4 inhibition	-	0.7298	72.98%
CYP2C9 inhibition	+	0.5380	53.80%
CYP2C19 inhibition	+	0.6855	68.55%
CYP2D6 inhibition	-	0.7862	78.62%
CYP1A2 inhibition	+	0.9417	94.17%
CYP2C8 inhibition	-	0.6142	61.42%
CYP inhibitory promiscuity	+	0.7635	76.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.4567	45.67%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.5773	57.73%
Skin irritation	-	0.5490	54.90%
Skin corrosion	-	0.6676	66.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4237	42.37%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6418	64.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7572	75.72%
Acute Oral Toxicity (c)	III	0.7287	72.87%
Estrogen receptor binding	+	0.8579	85.79%
Androgen receptor binding	+	0.6960	69.60%
Thyroid receptor binding	+	0.7698	76.98%
Glucocorticoid receptor binding	+	0.8329	83.29%
Aromatase binding	+	0.6475	64.75%
PPAR gamma	+	0.7570	75.70%
Honey bee toxicity	-	0.9469	94.69%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.31%	91.49%
CHEMBL242	Q92731	Estrogen receptor beta	96.27%	98.35%
CHEMBL2581	P07339	Cathepsin D	95.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.90%	93.40%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.81%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL4208	P20618	Proteasome component C5	82.64%	90.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.60%	93.65%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.46%	91.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.61%	92.94%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.31%	98.11%

Plants that contains it

• Juncus setchuensis

Cross-Links

• PubChem: 44178766
• LOTUS: LTS0009323
• wikiData: Q104995994