Daldinione C

Details

• Internal ID: 2f371346-785d-4d34-8c30-b5581becba4a
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2R,3R,4R)-7-ethyl-4,8-dihydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CCC1=C(C=C2C(C(C(C(=O)C2=C1O)C)C)O)OC
• SMILES (Isomeric): CCC1=C(C=C2[C@@H]([C@@H]([C@H](C(=O)C2=C1O)C)C)O)OC
• InChI: InChI=1S/C15H20O4/c1-5-9-11(19-4)6-10-12(15(9)18)14(17)8(3)7(2)13(10)16/h6-8,13,16,18H,5H2,1-4H3/t7-,8-,13-/m1/s1
• InChI Key: JFNNPGMHINACMO-OTPXZMOZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (2R,3R,4R)-7-ethyl-4,8-dihydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one
• RefChem:130794
• CHEMBL4516737
• CHEBI:224522

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6490	64.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8559	85.59%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.7841	78.41%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8746	87.46%
P-glycoprotein inhibitior	-	0.9273	92.73%
P-glycoprotein substrate	-	0.8306	83.06%
CYP3A4 substrate	+	0.5088	50.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7707	77.07%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.7278	72.78%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8899	88.99%
CYP1A2 inhibition	+	0.8142	81.42%
CYP2C8 inhibition	-	0.5939	59.39%
CYP inhibitory promiscuity	+	0.6632	66.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7655	76.55%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.8317	83.17%
Skin irritation	-	0.7504	75.04%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7250	72.50%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8078	80.78%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5270	52.70%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7613	76.13%
Acute Oral Toxicity (c)	III	0.5313	53.13%
Estrogen receptor binding	-	0.6227	62.27%
Androgen receptor binding	-	0.5060	50.60%
Thyroid receptor binding	+	0.5597	55.97%
Glucocorticoid receptor binding	+	0.6075	60.75%
Aromatase binding	-	0.8280	82.80%
PPAR gamma	+	0.5532	55.32%
Honey bee toxicity	-	0.8927	89.27%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	+	0.9694	96.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.39%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.93%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.74%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.27%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.76%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.75%	89.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.19%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721064
• LOTUS: LTS0180780
• wikiData: Q105126775