2-[4-[5-[(2R)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one

Details

• Internal ID: eff586db-5370-4204-a0c6-6b5e612b00a7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 2-[4-[5-[(2R)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
• SMILES (Isomeric): C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O
• InChI: InChI=1S/C30H20O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-12,25,31-35H,13H2/t25-/m1/s1
• InChI Key: HVWCBEZCBZHDBC-RUZDIDTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₀O₁₀
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.10564683 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 5.49
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7917	79.17%
Caco-2	-	0.8695	86.95%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6522	65.22%
OATP2B1 inhibitior	-	0.5623	56.23%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5409	54.09%
P-glycoprotein inhibitior	+	0.7773	77.73%
P-glycoprotein substrate	-	0.7492	74.92%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	0.5753	57.53%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	+	0.5504	55.04%
CYP2C9 inhibition	+	0.8617	86.17%
CYP2C19 inhibition	+	0.6015	60.15%
CYP2D6 inhibition	-	0.7616	76.16%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.8376	83.76%
CYP inhibitory promiscuity	+	0.5107	51.07%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8137	81.37%
Skin irritation	-	0.6568	65.68%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5228	52.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4330	43.30%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5213	52.13%
Acute Oral Toxicity (c)	III	0.3415	34.15%
Estrogen receptor binding	+	0.7801	78.01%
Androgen receptor binding	+	0.8683	86.83%
Thyroid receptor binding	+	0.6008	60.08%
Glucocorticoid receptor binding	+	0.7923	79.23%
Aromatase binding	+	0.5996	59.96%
PPAR gamma	+	0.7325	73.25%
Honey bee toxicity	-	0.6358	63.58%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.8536	85.36%

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	99.50%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	98.38%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	97.52%	96.12%
CHEMBL3194	P02766	Transthyretin	97.51%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	95.97%	95.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.62%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.51%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.93%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.30%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.12%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.08%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.29%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.71%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.25%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.61%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.46%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	86.25%	88.48%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.48%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.16%	99.17%
CHEMBL4530	P00488	Coagulation factor XIII	81.17%	96.00%
CHEMBL4531	P17931	Galectin-3	80.50%	96.90%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.09%	96.09%

Plants that contains it

• Ochna obtusata

Cross-Links

• PubChem: 162898876
• LOTUS: LTS0272964
• wikiData: Q105034466