Agecorynin D

Details

• Internal ID: f7eabe01-e1c6-4e9f-bcd1-c8da3b36ed89
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O)O
• InChI: InChI=1S/C19H18O9/c1-24-13-5-8(9(20)6-10(13)21)12-7-11(22)14-15(23)17(25-2)19(27-4)18(26-3)16(14)28-12/h5-7,20-21,23H,1-4H3
• InChI Key: OTWKVRZZHQYZMC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₉
• Molecular Weight: 390.30 g/mol
• Exact Mass: 390.09508215 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.61
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
• RefChem:110104
• 77053-48-6
• CHEBI:196370
• LMPK12111500

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9417	94.17%
Caco-2	+	0.7359	73.59%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6343	63.43%
OATP2B1 inhibitior	-	0.7075	70.75%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.8767	87.67%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.6625	66.25%
P-glycoprotein substrate	-	0.7747	77.47%
CYP3A4 substrate	+	0.5262	52.62%
CYP2C9 substrate	-	0.6401	64.01%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	+	0.6154	61.54%
CYP2C9 inhibition	-	0.7484	74.84%
CYP2C19 inhibition	+	0.5640	56.40%
CYP2D6 inhibition	-	0.7310	73.10%
CYP1A2 inhibition	+	0.8610	86.10%
CYP2C8 inhibition	+	0.5262	52.62%
CYP inhibitory promiscuity	+	0.8068	80.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.4772	47.72%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.7913	79.13%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.9352	93.52%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7592	75.92%
Acute Oral Toxicity (c)	III	0.5210	52.10%
Estrogen receptor binding	+	0.9363	93.63%
Androgen receptor binding	+	0.6954	69.54%
Thyroid receptor binding	+	0.6943	69.43%
Glucocorticoid receptor binding	+	0.8302	83.02%
Aromatase binding	+	0.6609	66.09%
PPAR gamma	+	0.6796	67.96%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6749	67.49%
Fish aquatic toxicity	+	0.8724	87.24%

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	98.16%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.65%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.18%	89.00%
CHEMBL3194	P02766	Transthyretin	91.37%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.38%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.09%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.55%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.71%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.99%	93.99%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.04%	98.11%

Plants that contains it

• Acacia pycnantha
• Afrocarpus falcatus
• Ageratum corymbosum
• Aloe vera
• Asterogyne martiana
• Baccharis magellanica
• Beilschmiedia volckii
• Berkheya zeyheri
• Beta vulgaris
• Canella winterana
• Carlina acaulis
• Chrysosplenium echinus
• Cirsium nipponicum var. incomptum
• Clausena lansium
• Daphne giraldii
• Eriodictyon parryi
• Eumorphia sericea
• Eupatorium cannabinum subsp. cannabinum
• Flemingia chappar
• Garcinia pseudoguttifera
• Gutierrezia microcephala
• Ligularia lamarum
• Lippia mexicana
• Narcissus obesus
• Nicotiana forsteri
• Ocotea pulchella
• Ononis natrix
• Philotheca thryptomenoides
• Salvia digitaloides
• Sophora exigua
• Sporobolus cynosuroides
• Thalictrum cultratum
• Thermopsis alpina
• Uncaria laevigata
• Xanthium pungens

Cross-Links

• PubChem: 14162688
• NPASS: NPC7466
• LOTUS: LTS0141823
• wikiData: Q105199893