Juncuenin D

Details

• Internal ID: 67535948-8acb-4cfe-8aa0-bcdda84bab59
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: 1-ethenyl-7,10a-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-3-one
• SMILES (Canonical): CC1=C(C=CC2=C1CCC3(C2=CC(=O)C(=C3C=C)C)O)O
• SMILES (Isomeric): CC1=C(C=CC2=C1CCC3(C2=CC(=O)C(=C3C=C)C)O)O
• InChI: InChI=1S/C18H18O3/c1-4-14-11(3)17(20)9-15-13-5-6-16(19)10(2)12(13)7-8-18(14,15)21/h4-6,9,19,21H,1,7-8H2,2-3H3
• InChI Key: YMHWAVLJEDKKGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.30 g/mol
• Exact Mass: 282.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• SCHEMBL23764926
• HY-N8464
• AKOS040762871
• 1161681-24-8
• CS-0144572

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7793	77.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8560	85.60%
OATP2B1 inhibitior	-	0.5717	57.17%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7069	70.69%
BSEP inhibitior	-	0.4827	48.27%
P-glycoprotein inhibitior	-	0.8952	89.52%
P-glycoprotein substrate	-	0.7778	77.78%
CYP3A4 substrate	+	0.6046	60.46%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.7207	72.07%
CYP2C9 inhibition	-	0.6543	65.43%
CYP2C19 inhibition	+	0.5521	55.21%
CYP2D6 inhibition	-	0.7420	74.20%
CYP1A2 inhibition	+	0.6483	64.83%
CYP2C8 inhibition	-	0.6175	61.75%
CYP inhibitory promiscuity	-	0.5453	54.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8411	84.11%
Carcinogenicity (trinary)	Non-required	0.5029	50.29%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.6912	69.12%
Skin irritation	-	0.5498	54.98%
Skin corrosion	-	0.8859	88.59%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7011	70.11%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.7166	71.66%
skin sensitisation	-	0.5553	55.53%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5775	57.75%
Acute Oral Toxicity (c)	III	0.6929	69.29%
Estrogen receptor binding	+	0.8088	80.88%
Androgen receptor binding	+	0.7626	76.26%
Thyroid receptor binding	+	0.7261	72.61%
Glucocorticoid receptor binding	+	0.8513	85.13%
Aromatase binding	+	0.6588	65.88%
PPAR gamma	+	0.8213	82.13%
Honey bee toxicity	-	0.9015	90.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	97.00%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.75%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.57%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.33%	93.40%
CHEMBL4208	P20618	Proteasome component C5	87.77%	90.00%
CHEMBL242	Q92731	Estrogen receptor beta	86.23%	98.35%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.77%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.65%	96.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL2535	P11166	Glucose transporter	81.81%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.31%	99.23%

Plants that contains it

• Juncus setchuensis

Cross-Links

• PubChem: 44178856
• LOTUS: LTS0175074
• wikiData: Q105350540