2-Methoxy-6-[2-[5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione

Details

• Internal ID: 011ec4de-1dd2-4613-9415-95785865c228
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 2-methoxy-6-[2-[5-(6-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)oxan-2-yl]oxyoxan-4-yl]-7-methylnaphthalene-1,4-dione
• SMILES (Canonical): CC1=CC2=C(C=C1C3CCOC(C3)OC4CCC(CO4)C5=CC6=C(C=C5C)C(=O)C(=CC6=O)OC)C(=O)C=C(C2=O)OC
• SMILES (Isomeric): CC1=CC2=C(C=C1C3CCOC(C3)OC4CCC(CO4)C5=CC6=C(C=C5C)C(=O)C(=CC6=O)OC)C(=O)C=C(C2=O)OC
• InChI: InChI=1S/C34H34O9/c1-17-9-25-23(27(35)14-29(39-3)33(25)37)12-21(17)19-7-8-41-32(11-19)43-31-6-5-20(16-42-31)22-13-24-26(10-18(22)2)34(38)30(40-4)15-28(24)36/h9-10,12-15,19-20,31-32H,5-8,11,16H2,1-4H3
• InChI Key: SSUGCERPHSPHKM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄O₉
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.22028266 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.28
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9525	95.25%
Caco-2	-	0.7469	74.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8735	87.35%
OATP2B1 inhibitior	-	0.7097	70.97%
OATP1B1 inhibitior	+	0.9186	91.86%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8935	89.35%
P-glycoprotein inhibitior	+	0.8953	89.53%
P-glycoprotein substrate	-	0.5272	52.72%
CYP3A4 substrate	+	0.6590	65.90%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.6930	69.30%
CYP2C9 inhibition	-	0.8854	88.54%
CYP2C19 inhibition	-	0.6863	68.63%
CYP2D6 inhibition	-	0.9483	94.83%
CYP1A2 inhibition	-	0.5925	59.25%
CYP2C8 inhibition	+	0.6197	61.97%
CYP inhibitory promiscuity	-	0.5725	57.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6496	64.96%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.8585	85.85%
Skin corrosion	-	0.9720	97.20%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7425	74.25%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6551	65.51%
skin sensitisation	-	0.8244	82.44%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6035	60.35%
Acute Oral Toxicity (c)	III	0.3590	35.90%
Estrogen receptor binding	+	0.8687	86.87%
Androgen receptor binding	+	0.7640	76.40%
Thyroid receptor binding	+	0.5416	54.16%
Glucocorticoid receptor binding	+	0.8212	82.12%
Aromatase binding	+	0.6727	67.27%
PPAR gamma	+	0.7372	73.72%
Honey bee toxicity	-	0.7473	74.73%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9804	98.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.23%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	92.83%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.53%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	92.41%	90.24%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.10%	93.40%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.24%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.20%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.12%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.11%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.74%	92.94%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.48%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.22%	96.77%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.87%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.36%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.97%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.87%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.40%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.29%	94.00%

Plants that contains it

• Cordia oncocalyx

Cross-Links

• PubChem: 162903851
• LOTUS: LTS0074311
• wikiData: Q105259933