2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2,3-dihydrochromen-4-one

Details

• Internal ID: c0c8b528-1bd3-4ce7-9288-c3f5b81b8f26
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[2-hydroxy-5-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C30H22O13/c31-12-7-17(35)22-19(8-12)42-29(27(40)25(22)38)10-1-3-14(32)13(5-10)21-18(36)9-20-23(24(21)37)26(39)28(41)30(43-20)11-2-4-15(33)16(34)6-11/h1-9,27-37,40-41H
• InChI Key: NSXNOOKYDUMDHE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₃
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.10604075 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8150	81.50%
Caco-2	-	0.9055	90.55%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	+	0.5847	58.47%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9836	98.36%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6433	64.33%
P-glycoprotein inhibitior	+	0.6685	66.85%
P-glycoprotein substrate	-	0.9132	91.32%
CYP3A4 substrate	+	0.5649	56.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7991	79.91%
CYP3A4 inhibition	+	0.5291	52.91%
CYP2C9 inhibition	+	0.5136	51.36%
CYP2C19 inhibition	-	0.8558	85.58%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	+	0.7008	70.08%
CYP2C8 inhibition	+	0.5702	57.02%
CYP inhibitory promiscuity	-	0.7149	71.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7279	72.79%
Eye corrosion	-	0.9922	99.22%
Eye irritation	-	0.8128	81.28%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3860	38.60%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8223	82.23%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4597	45.97%
Acute Oral Toxicity (c)	II	0.6981	69.81%
Estrogen receptor binding	+	0.7466	74.66%
Androgen receptor binding	+	0.7069	70.69%
Thyroid receptor binding	+	0.5413	54.13%
Glucocorticoid receptor binding	+	0.6764	67.64%
Aromatase binding	-	0.5951	59.51%
PPAR gamma	+	0.6727	67.27%
Honey bee toxicity	-	0.8157	81.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9201	92.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.03%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.97%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.05%	96.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.74%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.31%	99.23%
CHEMBL3194	P02766	Transthyretin	89.79%	90.71%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.57%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%

Plants that contains it

• Hypnum cupressiforme

Cross-Links

• PubChem: 101632345
• LOTUS: LTS0121611
• wikiData: Q105185290