Didymocarpin A

Details

• Internal ID: 0cd52379-2c14-44ef-ab7d-432591d41020
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5,8-dihydroxy-6,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)O)OC
• SMILES (Isomeric): COC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)O)OC
• InChI: InChI=1S/C17H16O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-7,11,19-20H,8H2,1-2H3
• InChI Key: KZDDYSMOBDHKFT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• LMPK12140677

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9464	94.64%
Caco-2	-	0.5505	55.05%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8136	81.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9808	98.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8308	83.08%
P-glycoprotein inhibitior	-	0.6445	64.45%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.5090	50.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.8724	87.24%
CYP2C19 inhibition	+	0.9130	91.30%
CYP2D6 inhibition	+	0.5462	54.62%
CYP1A2 inhibition	+	0.8681	86.81%
CYP2C8 inhibition	-	0.5605	56.05%
CYP inhibitory promiscuity	+	0.7191	71.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5893	58.93%
Eye corrosion	-	0.9863	98.63%
Eye irritation	+	0.6171	61.71%
Skin irritation	-	0.7064	70.64%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5587	55.87%
Micronuclear	+	0.8559	85.59%
Hepatotoxicity	+	0.5460	54.60%
skin sensitisation	-	0.9398	93.98%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5800	58.00%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	+	0.5505	55.05%
Androgen receptor binding	-	0.6057	60.57%
Thyroid receptor binding	+	0.5607	56.07%
Glucocorticoid receptor binding	+	0.6993	69.93%
Aromatase binding	-	0.6904	69.04%
PPAR gamma	+	0.7422	74.22%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8077	80.77%

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	98.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.68%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.42%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.79%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.32%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.08%	94.00%

Plants that contains it

• Didymocarpus albicalyx
• Helichrysum mimetes

Cross-Links

• PubChem: 21679830
• LOTUS: LTS0090472
• wikiData: Q105148089