Landomycinone

Details

• Internal ID: d9e7cb4a-4a41-4d67-8859-207994ae9f3e
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (6R)-1,6,8,11-tetrahydroxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
• InChI: InChI=1S/C19H14O6/c1-7-4-8-6-12(23)16-17(13(8)11(22)5-7)19(25)15-10(21)3-2-9(20)14(15)18(16)24/h2-5,12,20-23H,6H2,1H3/t12-/m1/s1
• InChI Key: DMGKSWBAQZKXEJ-GFCCVEGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₆
• Molecular Weight: 338.30 g/mol
• Exact Mass: 338.07903816 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.5412	54.12%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8406	84.06%
OATP2B1 inhibitior	+	0.5676	56.76%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7118	71.18%
P-glycoprotein inhibitior	-	0.8939	89.39%
P-glycoprotein substrate	-	0.9315	93.15%
CYP3A4 substrate	-	0.5396	53.96%
CYP2C9 substrate	-	0.7838	78.38%
CYP2D6 substrate	-	0.8160	81.60%
CYP3A4 inhibition	-	0.5715	57.15%
CYP2C9 inhibition	+	0.7664	76.64%
CYP2C19 inhibition	-	0.5238	52.38%
CYP2D6 inhibition	-	0.6189	61.89%
CYP1A2 inhibition	+	0.7903	79.03%
CYP2C8 inhibition	-	0.9101	91.01%
CYP inhibitory promiscuity	+	0.5597	55.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8524	85.24%
Carcinogenicity (trinary)	Non-required	0.4575	45.75%
Eye corrosion	-	0.9934	99.34%
Eye irritation	+	0.5230	52.30%
Skin irritation	-	0.6199	61.99%
Skin corrosion	-	0.9342	93.42%
Ames mutagenesis	+	0.6530	65.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.7951	79.51%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6928	69.28%
skin sensitisation	-	0.6530	65.30%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.4105	41.05%
Estrogen receptor binding	+	0.6891	68.91%
Androgen receptor binding	+	0.7030	70.30%
Thyroid receptor binding	-	0.7235	72.35%
Glucocorticoid receptor binding	+	0.8346	83.46%
Aromatase binding	-	0.6948	69.48%
PPAR gamma	+	0.7634	76.34%
Honey bee toxicity	-	0.9009	90.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9862	98.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.02%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.00%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.65%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.10%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.09%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.28%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.63%	95.89%
CHEMBL4208	P20618	Proteasome component C5	83.44%	90.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.06%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.39%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.15%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.07%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 140613042
• LOTUS: LTS0158401
• wikiData: Q104985078