Daldinin A

Details

• Internal ID: ebebd3bd-e91d-4600-a53e-f8f79f4d87b5
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (2R,3S,6R)-6-ethyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one
• InChI: InChI=1S/C15H18O5/c1-4-9-7-5-6-8-11(16)13(15(2,3)18)20-12(8)10(7)14(17)19-9/h5-6,9,11,13,16,18H,4H2,1-3H3/t9-,11+,13-/m1/s1
• InChI Key: ZJXXJTICUDDUSG-SUZMYJTESA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (2R,3S,6R)-6-ethyl-3-hydroxy-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-furo[3,4-g][1]benzofuran-8-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9649	96.49%
Caco-2	-	0.5630	56.30%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7059	70.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.8415	84.15%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8061	80.61%
CYP3A4 inhibition	-	0.8186	81.86%
CYP2C9 inhibition	-	0.6952	69.52%
CYP2C19 inhibition	-	0.7097	70.97%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.5669	56.69%
CYP2C8 inhibition	-	0.6775	67.75%
CYP inhibitory promiscuity	-	0.6815	68.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4975	49.75%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.8314	83.14%
Skin irritation	-	0.6932	69.32%
Skin corrosion	-	0.8799	87.99%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7543	75.43%
Micronuclear	+	0.5418	54.18%
Hepatotoxicity	+	0.5551	55.51%
skin sensitisation	-	0.6273	62.73%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6485	64.85%
Acute Oral Toxicity (c)	III	0.5978	59.78%
Estrogen receptor binding	+	0.7396	73.96%
Androgen receptor binding	-	0.5525	55.25%
Thyroid receptor binding	-	0.4886	48.86%
Glucocorticoid receptor binding	+	0.5376	53.76%
Aromatase binding	-	0.7429	74.29%
PPAR gamma	+	0.8400	84.00%
Honey bee toxicity	-	0.9259	92.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8902	89.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.36%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.39%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.27%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.56%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.81%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.11%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.33%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24854346
• LOTUS: LTS0188173
• wikiData: Q77377659