[3,4,5,12,21,22,23-Heptahydroxy-13-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 4c113db9-d3ff-435b-a142-ada0a1ab5f07
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,12,21,22,23-heptahydroxy-13-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)OC(=O)C=CC3=CC=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C36H28O20/c37-14-4-1-12(2-5-14)3-6-22(42)54-36-30(48)32(56-33(49)13-7-17(38)25(43)18(39)8-13)31-21(53-36)11-52-34(50)15-9-19(40)26(44)28(46)23(15)24-16(35(51)55-31)10-20(41)27(45)29(24)47/h1-10,21,30-32,36-41,43-48H,11H2
• InChI Key: WGTCGJITGVEFIQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈O₂₀
• Molecular Weight: 780.60 g/mol
• Exact Mass: 780.11739328 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 20
• H-Bond Donor: 11
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7402	74.02%
Caco-2	-	0.8930	89.30%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5583	55.83%
OATP2B1 inhibitior	-	0.7037	70.37%
OATP1B1 inhibitior	+	0.7428	74.28%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8518	85.18%
P-glycoprotein inhibitior	+	0.7464	74.64%
P-glycoprotein substrate	-	0.5088	50.88%
CYP3A4 substrate	+	0.6686	66.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8572	85.72%
CYP3A4 inhibition	-	0.7378	73.78%
CYP2C9 inhibition	-	0.7895	78.95%
CYP2C19 inhibition	-	0.7341	73.41%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	+	0.8148	81.48%
CYP inhibitory promiscuity	-	0.8200	82.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8733	87.33%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8211	82.11%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.7717	77.17%
skin sensitisation	-	0.7309	73.09%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8867	88.67%
Acute Oral Toxicity (c)	III	0.4856	48.56%
Estrogen receptor binding	+	0.7364	73.64%
Androgen receptor binding	+	0.7896	78.96%
Thyroid receptor binding	-	0.4922	49.22%
Glucocorticoid receptor binding	+	0.5391	53.91%
Aromatase binding	-	0.5948	59.48%
PPAR gamma	+	0.6863	68.63%
Honey bee toxicity	-	0.7644	76.44%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9545	95.45%

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	99.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.33%	91.49%
CHEMBL3194	P02766	Transthyretin	96.15%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.91%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.85%	83.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.23%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.27%	99.17%
CHEMBL4208	P20618	Proteasome component C5	88.04%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.36%	95.64%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.37%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.54%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.51%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.65%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.17%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.85%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.28%	92.50%

Plants that contains it

• Balanophora fungosa

Cross-Links

• PubChem: 75079315
• LOTUS: LTS0107970
• wikiData: Q105304914