8,16-Bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Details

• Internal ID: 1d7a9690-f2ba-479f-9163-d93b22298fe5
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
• InChI: InChI=1S/C62H52O17/c63-25-46-57(73)58(74)59(75)62(79-46)76-37-15-7-27(8-16-37)48-50-39(18-34(68)22-43(50)72)56-52-41(20-36(70)24-45(52)78-61(56)29-5-13-32(66)14-6-29)54(48)53-40-19-35(69)23-44-51(40)55(60(77-44)28-3-11-31(65)12-4-28)38-17-33(67)21-42(71)49(38)47(53)26-1-9-30(64)10-2-26/h1-24,46-48,53-75H,25H2
• InChI Key: ZBDMHHSFOHEMBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

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

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5522	55.22%
Caco-2	-	0.8895	88.95%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6029	60.29%
OATP2B1 inhibitior	-	0.8455	84.55%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8046	80.46%
P-glycoprotein inhibitior	+	0.6718	67.18%
P-glycoprotein substrate	-	0.7696	76.96%
CYP3A4 substrate	+	0.6350	63.50%
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	+	0.7493	74.93%
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	-	0.8872	88.72%
Skin irritation	-	0.7997	79.97%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8454	84.54%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.8219	82.19%
skin sensitisation	-	0.8844	88.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.4769	47.69%
Acute Oral Toxicity (c)	III	0.4969	49.69%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.7328	73.28%
Thyroid receptor binding	+	0.5839	58.39%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.4832	48.32%
PPAR gamma	+	0.7306	73.06%
Honey bee toxicity	-	0.7348	73.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8372	83.72%

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	99.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.01%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.94%	99.15%
CHEMBL226	P30542	Adenosine A1 receptor	94.79%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.84%	97.09%
CHEMBL4208	P20618	Proteasome component C5	92.18%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.22%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.77%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.40%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.00%	97.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.78%	95.78%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.73%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.34%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.95%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.53%	97.36%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.52%	85.00%

Plants that contains it

• Vatica albiramis

Cross-Links

• PubChem: 163005457
• LOTUS: LTS0158603
• wikiData: Q105370519