Daldinione A

Details

• Internal ID: 6bb25663-d40d-4284-9a3d-66e1b20600d9
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2S,3S)-2-ethyl-2,3,8-trihydroxy-3,4-dihydronaphthalen-1-one
• SMILES (Canonical): CCC1(C(CC2=C(C1=O)C(=CC=C2)O)O)O
• SMILES (Isomeric): CC[C@@]1([C@H](CC2=C(C1=O)C(=CC=C2)O)O)O
• InChI: InChI=1S/C12H14O4/c1-2-12(16)9(14)6-7-4-3-5-8(13)10(7)11(12)15/h3-5,9,13-14,16H,2,6H2,1H3/t9-,12-/m0/s1
• InChI Key: KWQMFOOHNYPCHI-CABZTGNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (2S,3S)-2-ethyl-2,3,8-trihydroxy-3,4-dihydronaphthalen-1-one
• RefChem:130792
• CHEBI:224512

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.4887	48.87%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8125	81.25%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9497	94.97%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.7759	77.59%
CYP3A4 substrate	-	0.5200	52.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	-	0.7354	73.54%
CYP2C9 inhibition	-	0.8529	85.29%
CYP2C19 inhibition	-	0.7057	70.57%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.5233	52.33%
CYP2C8 inhibition	-	0.9388	93.88%
CYP inhibitory promiscuity	-	0.8725	87.25%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4912	49.12%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.7376	73.76%
Skin irritation	-	0.5537	55.37%
Skin corrosion	-	0.8765	87.65%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7961	79.61%
Micronuclear	-	0.5382	53.82%
Hepatotoxicity	+	0.5330	53.30%
skin sensitisation	-	0.6435	64.35%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5098	50.98%
Acute Oral Toxicity (c)	III	0.6216	62.16%
Estrogen receptor binding	-	0.7281	72.81%
Androgen receptor binding	-	0.5600	56.00%
Thyroid receptor binding	-	0.6837	68.37%
Glucocorticoid receptor binding	-	0.5194	51.94%
Aromatase binding	-	0.8753	87.53%
PPAR gamma	-	0.4907	49.07%
Honey bee toxicity	-	0.9648	96.48%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9667	96.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.35%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL217	P14416	Dopamine D2 receptor	86.05%	95.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.82%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.47%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.28%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.61%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.27%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.38%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721062
• LOTUS: LTS0232553
• wikiData: Q105147065