Neoherqueinone

Details

• Internal ID: 97a31ef0-a2be-4e77-a48c-6d08a5797e7a
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (7aR,9R)-1,4,7a-trihydroxy-2-methoxy-6,8,8,9-tetramethyl-9H-phenaleno[3,2-b]furan-3,7-dione
• InChI: InChI=1S/C20H20O7/c1-7-6-9(21)11-12-10(7)17(24)20(25)18(27-8(2)19(20,3)4)13(12)15(23)16(26-5)14(11)22/h6,8,21,23,25H,1-5H3/t8-,20+/m1/s1
• InChI Key: HMMFFOZWOALJDZ-SQFXPLBJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₇
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.12090297 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL3800246

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.5157	51.57%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8057	80.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8671	86.71%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5482	54.82%
P-glycoprotein inhibitior	-	0.7804	78.04%
P-glycoprotein substrate	-	0.8289	82.89%
CYP3A4 substrate	+	0.5976	59.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8728	87.28%
CYP3A4 inhibition	-	0.6678	66.78%
CYP2C9 inhibition	+	0.7840	78.40%
CYP2C19 inhibition	+	0.5821	58.21%
CYP2D6 inhibition	-	0.7728	77.28%
CYP1A2 inhibition	+	0.7392	73.92%
CYP2C8 inhibition	-	0.6514	65.14%
CYP inhibitory promiscuity	+	0.8684	86.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9843	98.43%
Carcinogenicity (trinary)	Danger	0.5152	51.52%
Eye corrosion	-	0.9840	98.40%
Eye irritation	+	0.5386	53.86%
Skin irritation	-	0.7120	71.20%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6995	69.95%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.7275	72.75%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5570	55.70%
Acute Oral Toxicity (c)	III	0.5296	52.96%
Estrogen receptor binding	+	0.8420	84.20%
Androgen receptor binding	+	0.5849	58.49%
Thyroid receptor binding	+	0.5977	59.77%
Glucocorticoid receptor binding	+	0.6737	67.37%
Aromatase binding	+	0.6075	60.75%
PPAR gamma	+	0.8117	81.17%
Honey bee toxicity	-	0.8280	82.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9871	98.71%

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	98.61%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.31%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.39%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.30%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.71%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.70%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.94%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.07%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.02%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.96%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.74%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.99%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.51%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.37%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.80%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137224935
• LOTUS: LTS0219508
• wikiData: Q105030569