Daldinione B

Details

• Internal ID: 1773a91b-99b0-4687-b21c-ca2ddd3f0b9a
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2S,3S)-2,7-diethyl-2,3,8-trihydroxy-3,4-dihydronaphthalen-1-one
• InChI: InChI=1S/C14H18O4/c1-3-8-5-6-9-7-10(15)14(18,4-2)13(17)11(9)12(8)16/h5-6,10,15-16,18H,3-4,7H2,1-2H3/t10-,14-/m0/s1
• InChI Key: USZPPVHIFYAGRA-HZMBPMFUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL4466387

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.7136	71.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8115	81.15%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9017	90.17%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8770	87.70%
P-glycoprotein inhibitior	-	0.9697	96.97%
P-glycoprotein substrate	-	0.7766	77.66%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.6745	67.45%
CYP2C9 inhibition	-	0.8621	86.21%
CYP2C19 inhibition	-	0.7250	72.50%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	+	0.5429	54.29%
CYP2C8 inhibition	-	0.8859	88.59%
CYP inhibitory promiscuity	-	0.8620	86.20%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5300	53.00%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.7915	79.15%
Skin irritation	-	0.6062	60.62%
Skin corrosion	-	0.8804	88.04%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5748	57.48%
Micronuclear	-	0.5682	56.82%
Hepatotoxicity	+	0.5477	54.77%
skin sensitisation	-	0.6483	64.83%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6912	69.12%
Acute Oral Toxicity (c)	III	0.6238	62.38%
Estrogen receptor binding	-	0.5124	51.24%
Androgen receptor binding	+	0.5897	58.97%
Thyroid receptor binding	+	0.5791	57.91%
Glucocorticoid receptor binding	+	0.7241	72.41%
Aromatase binding	-	0.7486	74.86%
PPAR gamma	+	0.6390	63.90%
Honey bee toxicity	-	0.9401	94.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9741	97.41%

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	97.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.92%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.70%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	83.11%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.89%	100.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.10%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.19%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.96%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721063
• LOTUS: LTS0060671
• wikiData: Q105278621