Spectomycin A1

Details

• Internal ID: 4657d90a-4ef8-403d-8cd2-8dd234c137f9
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 3-(2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)-3-methoxyprop-2-enoic acid
• InChI: InChI=1S/C20H20O7/c1-20(25)9-12(21)17-11(18(20)14(27-3)8-15(22)23)7-10-5-4-6-13(26-2)16(10)19(17)24/h4-8,18,24-25H,9H2,1-3H3,(H,22,23)
• InChI Key: XLWNJIRNWLVIGU-UHFFFAOYSA-N
• Popularity: 1 reference 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): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7531	75.31%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.9194	91.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7280	72.80%
P-glycoprotein inhibitior	-	0.5628	56.28%
P-glycoprotein substrate	-	0.6651	66.51%
CYP3A4 substrate	+	0.6729	67.29%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.7521	75.21%
CYP2C9 inhibition	-	0.8099	80.99%
CYP2C19 inhibition	-	0.8082	80.82%
CYP2D6 inhibition	-	0.8407	84.07%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.6648	66.48%
CYP inhibitory promiscuity	-	0.7883	78.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8599	85.99%
Carcinogenicity (trinary)	Non-required	0.4644	46.44%
Eye corrosion	-	0.9944	99.44%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7415	74.15%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4607	46.07%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	-	0.8401	84.01%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5183	51.83%
Acute Oral Toxicity (c)	II	0.3233	32.33%
Estrogen receptor binding	+	0.8380	83.80%
Androgen receptor binding	+	0.7698	76.98%
Thyroid receptor binding	-	0.5077	50.77%
Glucocorticoid receptor binding	+	0.7852	78.52%
Aromatase binding	+	0.6588	65.88%
PPAR gamma	+	0.7497	74.97%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	99.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.98%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.36%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.92%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.82%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.93%	93.03%
CHEMBL2535	P11166	Glucose transporter	88.67%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	87.06%	91.19%
CHEMBL1255126	O15151	Protein Mdm4	86.03%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.81%	95.50%
CHEMBL5028	O14672	ADAM10	82.86%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.22%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.08%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.06%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85080633
• LOTUS: LTS0012089
• wikiData: Q77483912