[4,15-Dimethoxy-2,14,17-trimethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate

Details

• Internal ID: 8111a119-8317-4256-afde-cc72448ea0ad
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [4,15-dimethoxy-2,14,17-trimethyl-3-oxo-11-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] 1,3-benzodioxole-5-carboxylate
• SMILES (Canonical): CC1C2CC(OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC)C)C)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C2CC(OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)OC)C)C)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C35H48O14/c1-15-18-12-24(48-33-27(39)26(38)25(37)22(13-36)46-33)47-23-11-17-7-9-20(42-4)31(40)34(17,2)30(35(18,23)3)29(28(15)43-5)49-32(41)16-6-8-19-21(10-16)45-14-44-19/h6,8,10,15,17-18,20,22-30,33,36-39H,7,9,11-14H2,1-5H3
• InChI Key: BXZDDBWHOJGPNH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₈O₁₄
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.30440620 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.18
• H-Bond Acceptor: 14
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6336	63.36%
Caco-2	-	0.8587	85.87%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7131	71.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8122	81.22%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7176	71.76%
P-glycoprotein inhibitior	+	0.7152	71.52%
P-glycoprotein substrate	+	0.6340	63.40%
CYP3A4 substrate	+	0.7265	72.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8756	87.56%
CYP3A4 inhibition	-	0.7986	79.86%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	-	0.8223	82.23%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.8358	83.58%
CYP2C8 inhibition	+	0.7096	70.96%
CYP inhibitory promiscuity	-	0.8814	88.14%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6294	62.94%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9226	92.26%
Skin irritation	-	0.7790	77.90%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.5640	56.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.8056	80.56%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6047	60.47%
skin sensitisation	-	0.9061	90.61%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6888	68.88%
Acute Oral Toxicity (c)	III	0.3692	36.92%
Estrogen receptor binding	+	0.8115	81.15%
Androgen receptor binding	+	0.7119	71.19%
Thyroid receptor binding	-	0.5379	53.79%
Glucocorticoid receptor binding	+	0.7536	75.36%
Aromatase binding	+	0.6565	65.65%
PPAR gamma	+	0.7232	72.32%
Honey bee toxicity	-	0.7195	71.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9156	91.56%

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	98.11%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.28%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.21%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.60%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.13%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.62%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.62%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.80%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	87.19%	91.49%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.43%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.73%	96.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.59%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.71%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.15%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.51%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.52%	81.11%
CHEMBL5255	O00206	Toll-like receptor 4	81.50%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.90%	99.23%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.55%	91.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.52%	92.94%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.37%	82.38%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 163050506
• LOTUS: LTS0255451
• wikiData: Q104949027