Blennolide D

Details

• Internal ID: d8f7ebb2-9acb-4e5c-913f-993e75e1742f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl (2S)-5-hydroxy-2-[(2S,3S,4R)-4-hydroxy-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromene-2-carboxylate
• InChI: InChI=1S/C16H16O8/c1-7-12(19)14(20)23-13(7)16(15(21)22-2)6-9(18)11-8(17)4-3-5-10(11)24-16/h3-5,7,12-13,17,19H,6H2,1-2H3/t7-,12+,13-,16-/m0/s1
• InChI Key: OMVHTLWAVUQCOT-ILFRQTMCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₈
• Molecular Weight: 336.29 g/mol
• Exact Mass: 336.08451746 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9040	90.40%
Caco-2	+	0.6369	63.69%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8231	82.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8828	88.28%
OATP1B3 inhibitior	+	0.9018	90.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4498	44.98%
P-glycoprotein inhibitior	-	0.7767	77.67%
P-glycoprotein substrate	-	0.5611	56.11%
CYP3A4 substrate	+	0.6326	63.26%
CYP2C9 substrate	+	0.6236	62.36%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.5945	59.45%
CYP2C19 inhibition	-	0.7224	72.24%
CYP2D6 inhibition	-	0.8495	84.95%
CYP1A2 inhibition	-	0.8885	88.85%
CYP2C8 inhibition	-	0.7272	72.72%
CYP inhibitory promiscuity	-	0.5954	59.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4429	44.29%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8566	85.66%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9032	90.32%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7874	78.74%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.8775	87.75%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6673	66.73%
Acute Oral Toxicity (c)	I	0.4665	46.65%
Estrogen receptor binding	+	0.6578	65.78%
Androgen receptor binding	+	0.7109	71.09%
Thyroid receptor binding	-	0.6449	64.49%
Glucocorticoid receptor binding	+	0.6269	62.69%
Aromatase binding	-	0.5499	54.99%
PPAR gamma	-	0.5856	58.56%
Honey bee toxicity	-	0.8480	84.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8567	85.67%

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	98.93%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.57%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.34%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.66%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.36%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.28%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.68%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.23%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.87%	94.80%
CHEMBL5028	O14672	ADAM10	81.67%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.49%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24894610
• LOTUS: LTS0248936
• wikiData: Q77504632