Dihydrocitrinin

Details

• Internal ID: b9007c5e-3b5a-4491-a70b-65a80b067c73
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
• IUPAC Name: (3R,4S)-6,8-dihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
• InChI: InChI=1S/C13H16O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h5,7,14-15H,4H2,1-3H3,(H,16,17)/t5-,7-/m1/s1
• InChI Key: OHTHCLNOXXLROK-IYSWYEEDSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL465873

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9588	95.88%
Caco-2	-	0.7190	71.90%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6768	67.68%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.8517	85.17%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9380	93.80%
P-glycoprotein inhibitior	-	0.8884	88.84%
P-glycoprotein substrate	-	0.8379	83.79%
CYP3A4 substrate	-	0.5598	55.98%
CYP2C9 substrate	+	0.5651	56.51%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.8124	81.24%
CYP2C9 inhibition	-	0.8316	83.16%
CYP2C19 inhibition	-	0.8406	84.06%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	+	0.7897	78.97%
CYP2C8 inhibition	-	0.8519	85.19%
CYP inhibitory promiscuity	-	0.7553	75.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7478	74.78%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.5713	57.13%
Skin irritation	-	0.6726	67.26%
Skin corrosion	-	0.9567	95.67%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5981	59.81%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8267	82.67%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7732	77.32%
Acute Oral Toxicity (c)	III	0.6248	62.48%
Estrogen receptor binding	+	0.6723	67.23%
Androgen receptor binding	-	0.5410	54.10%
Thyroid receptor binding	+	0.5292	52.92%
Glucocorticoid receptor binding	+	0.6033	60.33%
Aromatase binding	-	0.5656	56.56%
PPAR gamma	+	0.5804	58.04%
Honey bee toxicity	-	0.9645	96.45%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9534	95.34%

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	90.10%	91.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.33%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.05%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.36%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.91%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.83%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.46%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.36%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44567622
• LOTUS: LTS0217949
• wikiData: Q44171449