[9,19-Dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbut-2-enoate

Details

• Internal ID: b184ff58-9a0e-4ee7-a47d-d845521de8bd
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)OC(=O)C(=CC)C)(C)O)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)OC(=O)C(=CC)C)(C)O)C
• InChI: InChI=1S/C32H38O11/c1-10-15(3)30(34)42-25-17(5)32(6,36)29(43-31(35)16(4)11-2)19-13-20(37-7)27(38-8)28(39-9)23(19)22-18(25)12-21-26(24(22)33)41-14-40-21/h10-13,17,25,29,33,36H,14H2,1-9H3
• InChI Key: ZZYDJTYGDOTXLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₁
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.24141202 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9704	97.04%
Caco-2	-	0.6521	65.21%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7308	73.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8478	84.78%
OATP1B3 inhibitior	+	0.9153	91.53%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9756	97.56%
P-glycoprotein inhibitior	+	0.8769	87.69%
P-glycoprotein substrate	-	0.5472	54.72%
CYP3A4 substrate	+	0.6759	67.59%
CYP2C9 substrate	-	0.8034	80.34%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	+	0.7581	75.81%
CYP2C9 inhibition	+	0.7877	78.77%
CYP2C19 inhibition	+	0.6740	67.40%
CYP2D6 inhibition	-	0.7122	71.22%
CYP1A2 inhibition	-	0.6627	66.27%
CYP2C8 inhibition	+	0.6963	69.63%
CYP inhibitory promiscuity	+	0.8231	82.31%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9743	97.43%
Carcinogenicity (trinary)	Danger	0.4660	46.60%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.8866	88.66%
Skin irritation	-	0.7494	74.94%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4725	47.25%
Micronuclear	+	0.7674	76.74%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7245	72.45%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6767	67.67%
Acute Oral Toxicity (c)	III	0.4408	44.08%
Estrogen receptor binding	+	0.8165	81.65%
Androgen receptor binding	+	0.6529	65.29%
Thyroid receptor binding	+	0.6090	60.90%
Glucocorticoid receptor binding	+	0.8066	80.66%
Aromatase binding	+	0.6000	60.00%
PPAR gamma	+	0.7705	77.05%
Honey bee toxicity	-	0.6486	64.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9913	99.13%

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	99.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.21%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.11%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.95%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.31%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.34%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.79%	92.94%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.39%	89.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.35%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.95%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.82%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.34%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.71%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.73%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.87%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.39%	82.67%

Plants that contains it

• Kadsura japonica

Cross-Links

• PubChem: 163014812
• LOTUS: LTS0063342
• wikiData: Q105387188