Dulcinone

Details

• Internal ID: 88a74a41-e950-4721-bd87-a83aacc2bb18
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6,8-dihydroxy-2,7-dimethylchromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=CC(=C(C(=C2O1)O)C)O
• SMILES (Isomeric): CC1=CC(=O)C2=CC(=C(C(=C2O1)O)C)O
• InChI: InChI=1S/C11H10O4/c1-5-3-9(13)7-4-8(12)6(2)10(14)11(7)15-5/h3-4,12,14H,1-2H3
• InChI Key: WBQGCPAFYRVWIF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9365	93.65%
Caco-2	+	0.5596	55.96%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6128	61.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9178	91.78%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8541	85.41%
P-glycoprotein inhibitior	-	0.9296	92.96%
P-glycoprotein substrate	-	0.9297	92.97%
CYP3A4 substrate	-	0.5970	59.70%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.8503	85.03%
CYP3A4 inhibition	+	0.6539	65.39%
CYP2C9 inhibition	-	0.6057	60.57%
CYP2C19 inhibition	-	0.6516	65.16%
CYP2D6 inhibition	-	0.8206	82.06%
CYP1A2 inhibition	+	0.9629	96.29%
CYP2C8 inhibition	-	0.9241	92.41%
CYP inhibitory promiscuity	+	0.6416	64.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7102	71.02%
Eye corrosion	-	0.9813	98.13%
Eye irritation	+	0.7849	78.49%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7629	76.29%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.7629	76.29%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7484	74.84%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	-	0.5305	53.05%
Androgen receptor binding	+	0.6648	66.48%
Thyroid receptor binding	-	0.7555	75.55%
Glucocorticoid receptor binding	+	0.6060	60.60%
Aromatase binding	-	0.5466	54.66%
PPAR gamma	+	0.5504	55.04%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8965	89.65%

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	97.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.38%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.64%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.14%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.90%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.78%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.10%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.77%	99.15%

Plants that contains it

• Garcinia dulcis

Cross-Links

• PubChem: 11571998
• NPASS: NPC170904
• LOTUS: LTS0147319
• wikiData: Q105300934