trigonochinene E

Details

• Internal ID: 800e2ac3-b1c9-4d46-b868-484439ae1c8c
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 3,9-dimethoxy-1,7-dimethylphenanthrene-2,6-diol
• SMILES (Canonical): CC1=CC2=C(C=C3C(=C(C(=CC3=C2C=C1O)OC)O)C)OC
• SMILES (Isomeric): CC1=CC2=C(C=C3C(=C(C(=CC3=C2C=C1O)OC)O)C)OC
• InChI: InChI=1S/C18H18O4/c1-9-5-14-12(6-15(9)19)13-8-17(22-4)18(20)10(2)11(13)7-16(14)21-3/h5-8,19-20H,1-4H3
• InChI Key: YGLNWVUKKIIYBF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL541986

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.8679	86.79%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7609	76.09%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9108	91.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5937	59.37%
P-glycoprotein inhibitior	-	0.8567	85.67%
P-glycoprotein substrate	-	0.8347	83.47%
CYP3A4 substrate	-	0.5582	55.82%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	+	0.4558	45.58%
CYP3A4 inhibition	-	0.6725	67.25%
CYP2C9 inhibition	-	0.7374	73.74%
CYP2C19 inhibition	+	0.5276	52.76%
CYP2D6 inhibition	-	0.7809	78.09%
CYP1A2 inhibition	+	0.9023	90.23%
CYP2C8 inhibition	-	0.5723	57.23%
CYP inhibitory promiscuity	+	0.5916	59.16%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8238	82.38%
Carcinogenicity (trinary)	Non-required	0.4870	48.70%
Eye corrosion	-	0.9827	98.27%
Eye irritation	+	0.8996	89.96%
Skin irritation	-	0.6920	69.20%
Skin corrosion	-	0.9778	97.78%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5214	52.14%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8661	86.61%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8302	83.02%
Acute Oral Toxicity (c)	III	0.5866	58.66%
Estrogen receptor binding	+	0.8669	86.69%
Androgen receptor binding	-	0.5304	53.04%
Thyroid receptor binding	+	0.7664	76.64%
Glucocorticoid receptor binding	+	0.6638	66.38%
Aromatase binding	+	0.7933	79.33%
PPAR gamma	+	0.6713	67.13%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9618	96.18%

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	95.61%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.13%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.51%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.49%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.28%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	89.81%	98.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.57%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.23%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.39%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.18%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.88%	98.75%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.43%	95.70%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.14%	96.09%

Plants that contains it

• Trigonostemon flavidus
• Trigonostemon viridissimus var. elegantissimus

Cross-Links

• PubChem: 25019492
• LOTUS: LTS0231767
• wikiData: Q105348141