6-(2,4-Dihydroxyphenyl)-11-(3,5-dihydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol

Details

• Internal ID: dd318954-3184-4815-aa3b-d0ef3f56666e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: 6-(2,4-dihydroxyphenyl)-11-(3,5-dihydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol
• InChI: InChI=1S/C28H22O8/c29-13-1-3-18(21(34)9-13)28-27-20-8-17(33)10-22(35)25(20)24(12-5-15(31)7-16(32)6-12)26(27)19-4-2-14(30)11-23(19)36-28/h1-11,24,26-35H
• InChI Key: XIXZNYHEKVCUNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₈
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.13146766 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.77
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9614	96.14%
Caco-2	-	0.8338	83.38%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6448	64.48%
OATP2B1 inhibitior	+	0.5741	57.41%
OATP1B1 inhibitior	+	0.8716	87.16%
OATP1B3 inhibitior	-	0.3818	38.18%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6000	60.00%
P-glycoprotein inhibitior	-	0.4697	46.97%
P-glycoprotein substrate	-	0.7689	76.89%
CYP3A4 substrate	+	0.5313	53.13%
CYP2C9 substrate	-	0.7778	77.78%
CYP2D6 substrate	+	0.4927	49.27%
CYP3A4 inhibition	+	0.7105	71.05%
CYP2C9 inhibition	+	0.9125	91.25%
CYP2C19 inhibition	+	0.9194	91.94%
CYP2D6 inhibition	-	0.8462	84.62%
CYP1A2 inhibition	+	0.9248	92.48%
CYP2C8 inhibition	+	0.6760	67.60%
CYP inhibitory promiscuity	+	0.8920	89.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.8025	80.25%
Skin irritation	+	0.5588	55.88%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6477	64.77%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8316	83.16%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4523	45.23%
Acute Oral Toxicity (c)	II	0.5563	55.63%
Estrogen receptor binding	+	0.6471	64.71%
Androgen receptor binding	+	0.7248	72.48%
Thyroid receptor binding	+	0.7483	74.83%
Glucocorticoid receptor binding	+	0.7577	75.77%
Aromatase binding	+	0.6688	66.88%
PPAR gamma	+	0.8654	86.54%
Honey bee toxicity	-	0.8720	87.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9048	90.48%

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	96.77%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.98%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.43%	93.40%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.24%	96.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.48%	93.99%
CHEMBL3194	P02766	Transthyretin	80.17%	90.71%

Plants that contains it

• Gnetum parvifolium

Cross-Links

• PubChem: 163039292
• LOTUS: LTS0223444
• wikiData: Q105328794