5-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]benzene-1,2,3,4-tetrol

Details

• Internal ID: 59bebee5-e97c-43b3-a60c-391a275bd3aa
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: 5-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]benzene-1,2,3,4-tetrol
• SMILES (Canonical): C1=C(C=C(C(=C1O)OC2=CC(=C(C(=C2)O)OC3=C(C(=C(C(=C3)O)O)O)OC4=CC(=C(C(=C4)O)OC5=C(C(=C(C(=C5)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)OC2=CC(=C(C(=C2)O)OC3=C(C(=C(C(=C3)O)O)O)OC4=CC(=C(C(=C4)O)OC5=C(C(=C(C(=C5)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C30H22O18/c31-9-1-14(34)27(15(35)2-9)45-10-3-18(38)29(19(39)4-10)48-21-8-13(33)23(41)26(44)30(21)46-11-5-16(36)28(17(37)6-11)47-20-7-12(32)22(40)25(43)24(20)42/h1-8,31-44H
• InChI Key: BHHIBJYJUWENCD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₈
• Molecular Weight: 670.50 g/mol
• Exact Mass: 670.08061385 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.73
• H-Bond Acceptor: 18
• H-Bond Donor: 14
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9068	90.68%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6716	67.16%
OATP2B1 inhibitior	-	0.5631	56.31%
OATP1B1 inhibitior	+	0.8525	85.25%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8960	89.60%
P-glycoprotein inhibitior	+	0.7125	71.25%
P-glycoprotein substrate	-	0.9510	95.10%
CYP3A4 substrate	-	0.5803	58.03%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.6975	69.75%
CYP3A4 inhibition	-	0.7655	76.55%
CYP2C9 inhibition	-	0.6110	61.10%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	+	0.8292	82.92%
CYP2C8 inhibition	+	0.7001	70.01%
CYP inhibitory promiscuity	+	0.6451	64.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7723	77.23%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9711	97.11%
Eye irritation	-	0.7420	74.20%
Skin irritation	+	0.5226	52.26%
Skin corrosion	-	0.7569	75.69%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7946	79.46%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5252	52.52%
skin sensitisation	+	0.7945	79.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5449	54.49%
Acute Oral Toxicity (c)	III	0.8994	89.94%
Estrogen receptor binding	+	0.8193	81.93%
Androgen receptor binding	+	0.7078	70.78%
Thyroid receptor binding	+	0.6534	65.34%
Glucocorticoid receptor binding	+	0.7658	76.58%
Aromatase binding	+	0.7205	72.05%
PPAR gamma	+	0.7659	76.59%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7351	73.51%
Fish aquatic toxicity	+	0.9658	96.58%

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	97.74%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.17%	99.15%
CHEMBL3194	P02766	Transthyretin	95.25%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.11%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.96%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.44%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.27%	95.78%
CHEMBL2424	Q04760	Glyoxalase I	81.97%	91.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.16%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102274236
• LOTUS: LTS0099645
• wikiData: Q104403373