2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0d46d36b-4e49-4425-9e2a-8a2d64baeb2a
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C5C(=C(C(=C6)O)C7C(C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C5C(=C(C(=C6)O)C7C(C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI	InChI=1S/C60H50O24/c61-23-13-34(71)42-40(14-23)81-56(20-2-6-26(63)31(68)10-20)52(78)48(42)43-38(75)18-41-47(51(43)77)50(54(80)57(82-41)21-3-7-27(64)32(69)11-21)46-37(74)17-36(73)45-49(53(79)58(84-60(45)46)22-4-8-28(65)33(70)12-22)44-35(72)16-29(66)24-15-39(76)55(83-59(24)44)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-50,52-58,61-80H,15H2
InChI Key	MEDOUSCMDOWDFB-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₀H₅₀O₂₄
Molecular Weight	1155.00 g/mol
Exact Mass	1154.26920246 g/mol
Topological Polar Surface Area (TPSA)	442.00 Å²
XlogP	4.30
Atomic LogP (AlogP)	5.89
H-Bond Acceptor	24
H-Bond Donor	20
Rotatable Bonds	7

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8698	86.98%
Caco-2	-	0.8755	87.55%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4793	47.93%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8790	87.90%
P-glycoprotein inhibitior	+	0.7189	71.89%
P-glycoprotein substrate	-	0.6974	69.74%
CYP3A4 substrate	+	0.6167	61.67%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	+	0.5264	52.64%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9155	91.55%
CYP2C8 inhibition	+	0.7577	75.77%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8938	89.38%
Skin irritation	-	0.6044	60.44%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8518	85.18%
Micronuclear	+	0.7859	78.59%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.7665	76.65%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7194	71.94%
Acute Oral Toxicity (c)	IV	0.5696	56.96%
Estrogen receptor binding	+	0.7521	75.21%
Androgen receptor binding	+	0.7705	77.05%
Thyroid receptor binding	+	0.5820	58.20%
Glucocorticoid receptor binding	-	0.4788	47.88%
Aromatase binding	+	0.5438	54.38%
PPAR gamma	+	0.7427	74.27%
Honey bee toxicity	-	0.7737	77.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6855	68.55%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.74%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.97%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	97.22%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.28%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.66%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.21%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.80%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL3194	P02766	Transthyretin	85.55%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL2535	P11166	Glucose transporter	83.48%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.39%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.84%	96.37%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.01%	98.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Garcinia xanthochymus