Leptosphaerin D

Details

• Internal ID: 64d90667-7a32-481e-a31f-3ea719cb3c93
• Taxonomy: Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
• IUPAC Name: 1,7,10-trihydroxy-8-methyl-6H-benzo[c][1]benzoxepin-11-one
• InChI: InChI=1S/C15H12O5/c1-7-5-10(17)12-8(14(7)18)6-20-11-4-2-3-9(16)13(11)15(12)19/h2-5,16-18H,6H2,1H3
• InChI Key: LLVQPFGOXOWCAA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL1095458

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	+	0.5969	59.69%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7991	79.91%
OATP2B1 inhibitior	-	0.5756	57.56%
OATP1B1 inhibitior	+	0.9522	95.22%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5982	59.82%
P-glycoprotein inhibitior	-	0.9216	92.16%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	-	0.5272	52.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8107	81.07%
CYP3A4 inhibition	-	0.8057	80.57%
CYP2C9 inhibition	+	0.5971	59.71%
CYP2C19 inhibition	+	0.6581	65.81%
CYP2D6 inhibition	-	0.9012	90.12%
CYP1A2 inhibition	+	0.8631	86.31%
CYP2C8 inhibition	-	0.8551	85.51%
CYP inhibitory promiscuity	-	0.5078	50.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5946	59.46%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.8761	87.61%
Skin irritation	-	0.6219	62.19%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	+	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6200	62.00%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5138	51.38%
Acute Oral Toxicity (c)	I	0.3464	34.64%
Estrogen receptor binding	+	0.8137	81.37%
Androgen receptor binding	+	0.8616	86.16%
Thyroid receptor binding	+	0.5381	53.81%
Glucocorticoid receptor binding	+	0.9200	92.00%
Aromatase binding	+	0.5678	56.78%
PPAR gamma	+	0.8025	80.25%
Honey bee toxicity	-	0.9601	96.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9693	96.93%

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	97.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.22%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.11%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	93.74%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.07%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	88.42%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.16%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.03%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.62%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.73%	93.99%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.93%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46831109
• LOTUS: LTS0014961
• wikiData: Q77521650