Daldinolide B

Details

• Internal ID: b6377f3f-c8b1-478a-ade1-8dddca36d42c
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 3,5-dihydroxy-3-(2-hydroxy-3-methoxy-5-methylphenyl)-7-methoxy-2-benzofuran-1-one
• InChI: InChI=1S/C17H16O7/c1-8-4-11(15(19)13(5-8)23-3)17(21)10-6-9(18)7-12(22-2)14(10)16(20)24-17/h4-7,18-19,21H,1-3H3
• InChI Key: YLHIFGSGYCPHEH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9460	94.60%
Caco-2	-	0.5727	57.27%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	-	0.5709	57.09%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	-	0.3245	32.45%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4552	45.52%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.8569	85.69%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8204	82.04%
CYP3A4 inhibition	+	0.6498	64.98%
CYP2C9 inhibition	-	0.5962	59.62%
CYP2C19 inhibition	-	0.6302	63.02%
CYP2D6 inhibition	-	0.8587	85.87%
CYP1A2 inhibition	-	0.7154	71.54%
CYP2C8 inhibition	+	0.6084	60.84%
CYP inhibitory promiscuity	+	0.7705	77.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.3699	36.99%
Eye corrosion	-	0.9879	98.79%
Eye irritation	+	0.9135	91.35%
Skin irritation	-	0.7714	77.14%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8070	80.70%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.9185	91.85%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6728	67.28%
Acute Oral Toxicity (c)	III	0.4202	42.02%
Estrogen receptor binding	+	0.8633	86.33%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.7006	70.06%
Glucocorticoid receptor binding	+	0.8351	83.51%
Aromatase binding	+	0.7355	73.55%
PPAR gamma	+	0.5859	58.59%
Honey bee toxicity	-	0.8857	88.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9727	97.27%

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	99.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.64%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.99%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.74%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.64%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.98%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.68%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.65%	94.73%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	83.91%	98.21%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.91%	82.38%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	82.00%	85.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.45%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.31%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589987
• LOTUS: LTS0167787
• wikiData: Q104201814