9-[4,6-Dihydroxy-8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-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	61c77a2a-1c05-4689-aee3-bc8613a4103b
Taxonomy	Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name	9-[4,6-dihydroxy-8,16-bis(4-hydroxyphenyl)-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILES (Canonical)	C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)OC1C(C(C(C(O1)CO)O)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
SMILES (Isomeric)	C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)OC1C(C(C(C(O1)CO)O)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
InChI	InChI=1S/C62H52O17/c63-25-46-57(73)58(74)59(75)62(79-46)76-37-23-41-52-45(24-37)78-61(29-7-15-33(67)16-8-29)56(52)39-18-35(69)21-43(72)50(39)48(27-3-11-31(65)12-4-27)54(41)53-40-19-36(70)22-44-51(40)55(60(77-44)28-5-13-32(66)14-6-28)38-17-34(68)20-42(71)49(38)47(53)26-1-9-30(64)10-2-26/h1-24,46-48,53-75H,25H2
InChI Key	LUHKEQAQZMTBRZ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₂H₅₂O₁₇
Molecular Weight	1069.10 g/mol
Exact Mass	1068.32045019 g/mol
Topological Polar Surface Area (TPSA)	300.00 Å²
XlogP	7.30
Atomic LogP (AlogP)	7.91
H-Bond Acceptor	17
H-Bond Donor	13
Rotatable Bonds	8

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	+	0.5522	55.22%
Caco-2	-	0.8952	89.52%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6029	60.29%
OATP2B1 inhibitior	-	0.5728	57.28%
OATP1B1 inhibitior	+	0.8400	84.00%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8004	80.04%
P-glycoprotein inhibitior	+	0.6582	65.82%
P-glycoprotein substrate	-	0.7449	74.49%
CYP3A4 substrate	+	0.6331	63.31%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.7781	77.81%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.8559	85.59%
CYP2C19 inhibition	-	0.7335	73.35%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	+	0.7417	74.17%
CYP inhibitory promiscuity	-	0.5659	56.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8853	88.53%
Skin irritation	-	0.7997	79.97%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8748	87.48%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.8344	83.44%
skin sensitisation	-	0.8844	88.44%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5607	56.07%
Acute Oral Toxicity (c)	III	0.4969	49.69%
Estrogen receptor binding	+	0.8087	80.87%
Androgen receptor binding	+	0.7389	73.89%
Thyroid receptor binding	+	0.6019	60.19%
Glucocorticoid receptor binding	-	0.5335	53.35%
Aromatase binding	-	0.4897	48.97%
PPAR gamma	+	0.7682	76.82%
Honey bee toxicity	-	0.7210	72.10%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8372	83.72%

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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.79%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.68%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.54%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.47%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.07%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.58%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.17%	97.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.69%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.12%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.87%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.22%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.52%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.02%	95.89%

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.

Erythrina berteroana

Erythrina crista-galli

Erythrina fusca

Erythrina latissima

Erythrina melanacantha