Atramycin B

Details

• Internal ID: 77744f30-5f87-483e-9b1f-1a2771082919
• Taxonomy: Phenylpropanoids and polyketides > Angucyclines
• IUPAC Name: (3S)-3-methyl-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
• InChI: InChI=1S/C25H24O8/c1-10-8-12-6-7-14-19(17(12)15(26)9-10)22(29)13-4-3-5-16(18(13)21(14)28)33-25-24(31)23(30)20(27)11(2)32-25/h3-7,10-11,20,23-25,27,30-31H,8-9H2,1-2H3/t10-,11+,20-,23+,24+,25-/m0/s1
• InChI Key: MOHALZUCHLKMFC-DQOJGIMZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₄O₈
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.14711772 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7230	72.30%
Caco-2	-	0.7392	73.92%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6531	65.31%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.9255	92.55%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5695	56.95%
P-glycoprotein inhibitior	-	0.5620	56.20%
P-glycoprotein substrate	-	0.5906	59.06%
CYP3A4 substrate	+	0.6159	61.59%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.8349	83.49%
CYP2C9 inhibition	-	0.9142	91.42%
CYP2C19 inhibition	-	0.8981	89.81%
CYP2D6 inhibition	-	0.9169	91.69%
CYP1A2 inhibition	+	0.5474	54.74%
CYP2C8 inhibition	-	0.8117	81.17%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7093	70.93%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9291	92.91%
Skin irritation	-	0.7689	76.89%
Skin corrosion	-	0.9281	92.81%
Ames mutagenesis	+	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4571	45.71%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	-	0.8602	86.02%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7919	79.19%
Acute Oral Toxicity (c)	III	0.5457	54.57%
Estrogen receptor binding	+	0.6777	67.77%
Androgen receptor binding	+	0.5322	53.22%
Thyroid receptor binding	-	0.6155	61.55%
Glucocorticoid receptor binding	+	0.7484	74.84%
Aromatase binding	-	0.5536	55.36%
PPAR gamma	+	0.6447	64.47%
Honey bee toxicity	-	0.8165	81.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9823	98.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.79%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.85%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.84%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.87%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.80%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.78%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.95%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.33%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.97%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.09%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.11%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588913
• LOTUS: LTS0094065
• wikiData: Q105168896