7-Hydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Details

• Internal ID: 6bf7fa05-d1a6-41a9-a176-ef858a32b82d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 7-hydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C30H22O8/c31-17-5-1-15(2-6-17)29-25(27(35)21-11-9-19(33)13-23(21)37-29)26-28(36)22-12-10-20(34)14-24(22)38-30(26)16-3-7-18(32)8-4-16/h1-14,25-26,29-34H
• InChI Key: RZCBRIXDECISPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₈
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.13146766 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.07
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9691	96.91%
Caco-2	-	0.8858	88.58%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8894	88.94%
OATP2B1 inhibitior	-	0.5738	57.38%
OATP1B1 inhibitior	+	0.7318	73.18%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5148	51.48%
P-glycoprotein inhibitior	+	0.5987	59.87%
P-glycoprotein substrate	-	0.9328	93.28%
CYP3A4 substrate	-	0.5602	56.02%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7218	72.18%
CYP3A4 inhibition	-	0.7477	74.77%
CYP2C9 inhibition	+	0.9705	97.05%
CYP2C19 inhibition	+	0.6932	69.32%
CYP2D6 inhibition	-	0.9271	92.71%
CYP1A2 inhibition	+	0.6580	65.80%
CYP2C8 inhibition	-	0.7917	79.17%
CYP inhibitory promiscuity	-	0.6173	61.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6757	67.57%
Eye corrosion	-	0.9926	99.26%
Eye irritation	+	0.6602	66.02%
Skin irritation	+	0.5432	54.32%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	-	0.9171	91.71%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7169	71.69%
Acute Oral Toxicity (c)	II	0.6358	63.58%
Estrogen receptor binding	+	0.7433	74.33%
Androgen receptor binding	+	0.7947	79.47%
Thyroid receptor binding	-	0.5396	53.96%
Glucocorticoid receptor binding	+	0.6118	61.18%
Aromatase binding	-	0.7927	79.27%
PPAR gamma	+	0.6470	64.70%
Honey bee toxicity	-	0.8919	89.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9441	94.41%

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	95.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.79%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.74%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	82.76%	98.35%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.44%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.92%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	80.88%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.13%	98.75%

Plants that contains it

• Ormocarpum kirkii

Cross-Links

• PubChem: 56667660
• LOTUS: LTS0044861
• wikiData: Q105248322