Neobulgarone E/F

Details

• Internal ID: e9db528a-d118-4f67-913f-0df56ca7e415
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 4-chloro-10-(1-chloro-2,4-dihydroxy-5-methoxy-7-methyl-10-oxo-9H-anthracen-9-yl)-1,3-dihydroxy-8-methoxy-6-methyl-10H-anthracen-9-one
• InChI: InChI=1S/C32H24Cl2O8/c1-11-5-13-21(19(7-11)41-3)31(39)25-15(35)9-17(37)29(33)27(25)23(13)24-14-6-12(2)8-20(42-4)22(14)32(40)26-16(36)10-18(38)30(34)28(24)26/h5-10,23-24,35-38H,1-4H3
• InChI Key: QAZZAQNQJFRMEL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₄Cl₂O₈
• Molecular Weight: 607.40 g/mol
• Exact Mass: 606.0848231 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.50
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	-	0.5483	54.83%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7681	76.81%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9076	90.76%
OATP1B3 inhibitior	-	0.2703	27.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8926	89.26%
P-glycoprotein inhibitior	+	0.6661	66.61%
P-glycoprotein substrate	-	0.8872	88.72%
CYP3A4 substrate	+	0.5830	58.30%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8163	81.63%
CYP3A4 inhibition	-	0.6700	67.00%
CYP2C9 inhibition	+	0.5103	51.03%
CYP2C19 inhibition	-	0.6492	64.92%
CYP2D6 inhibition	-	0.7944	79.44%
CYP1A2 inhibition	+	0.6309	63.09%
CYP2C8 inhibition	+	0.6572	65.72%
CYP inhibitory promiscuity	+	0.6276	62.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7165	71.65%
Carcinogenicity (trinary)	Non-required	0.4651	46.51%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8179	81.79%
Skin irritation	-	0.7000	70.00%
Skin corrosion	-	0.9132	91.32%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7955	79.55%
Micronuclear	+	0.7074	70.74%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8934	89.34%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7500	75.00%
Acute Oral Toxicity (c)	III	0.4395	43.95%
Estrogen receptor binding	+	0.7942	79.42%
Androgen receptor binding	+	0.7660	76.60%
Thyroid receptor binding	+	0.6488	64.88%
Glucocorticoid receptor binding	+	0.7940	79.40%
Aromatase binding	-	0.6016	60.16%
PPAR gamma	+	0.8112	81.12%
Honey bee toxicity	-	0.8585	85.85%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9953	99.53%

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	96.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.61%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.19%	96.09%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	85.62%	96.86%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.39%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.40%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.38%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.90%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.69%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.79%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.68%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL4208	P20618	Proteasome component C5	80.36%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85174588
• LOTUS: LTS0248147
• wikiData: Q104195646