4-(3,5-Dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-8,16-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13,15,17-hexaene-9,15,17-triol

Details

• Internal ID: bf02317c-cde9-40ea-a1e9-2b3b5502a50d
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-8,16-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13,15,17-hexaene-9,15,17-triol
• InChI: InChI=1S/C54H52O19/c55-17-30-43(63)47(67)49(69)53(71-30)37-29(62)16-28-35-32(19-1-7-23(57)8-2-19)40-39(38(35)33(36(28)45(37)65)20-3-9-24(58)10-4-20)41-34(22-13-26(60)15-27(61)14-22)51(21-5-11-25(59)12-6-21)73-52(41)42(46(40)66)54-50(70)48(68)44(64)31(18-56)72-54/h1-16,30-35,38,43-44,47-51,53-70H,17-18H2
• InChI Key: AKCFNGPKGXQHGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₂O₁₉
• Molecular Weight: 1005.00 g/mol
• Exact Mass: 1004.31027942 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 19
• H-Bond Donor: 16
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6579	65.79%
Caco-2	-	0.9011	90.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6108	61.08%
OATP2B1 inhibitior	-	0.8487	84.87%
OATP1B1 inhibitior	+	0.7161	71.61%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7490	74.90%
P-glycoprotein inhibitior	+	0.6318	63.18%
P-glycoprotein substrate	-	0.6052	60.52%
CYP3A4 substrate	+	0.6342	63.42%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.6688	66.88%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.8560	85.60%
CYP2C19 inhibition	-	0.7916	79.16%
CYP2D6 inhibition	-	0.8969	89.69%
CYP1A2 inhibition	-	0.8448	84.48%
CYP2C8 inhibition	+	0.7794	77.94%
CYP inhibitory promiscuity	-	0.5681	56.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5438	54.38%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.8888	88.88%
Skin irritation	-	0.7918	79.18%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	+	0.5410	54.10%
Human Ether-a-go-go-Related Gene inhibition	+	0.9125	91.25%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8608	86.08%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4893	48.93%
Acute Oral Toxicity (c)	III	0.4793	47.93%
Estrogen receptor binding	+	0.8066	80.66%
Androgen receptor binding	+	0.7042	70.42%
Thyroid receptor binding	+	0.5761	57.61%
Glucocorticoid receptor binding	-	0.6622	66.22%
Aromatase binding	+	0.5507	55.07%
PPAR gamma	+	0.7543	75.43%
Honey bee toxicity	-	0.7261	72.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.6540	65.40%

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	99.39%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.52%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.28%	99.15%
CHEMBL3194	P02766	Transthyretin	80.73%	90.71%

Plants that contains it

• Rubroshorea hemsleyana

Cross-Links

• PubChem: 85194402
• LOTUS: LTS0159929
• wikiData: Q104913531