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

Details

• Internal ID: d569bb7e-4b64-4e0d-a08e-0db7a0b8adbd
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl) hexanoate
• SMILES (Canonical): CCCCCC(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
• SMILES (Isomeric): CCCCCC(=O)OC1C(C(CC2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)O)OC)OC)C)C
• InChI: InChI=1S/C28H36O8/c1-7-8-9-10-21(29)36-25-16(3)15(2)11-17-12-19(31-4)26(32-5)24(30)22(17)23-18(25)13-20-27(28(23)33-6)35-14-34-20/h12-13,15-16,25,30H,7-11,14H2,1-6H3
• InChI Key: GNVXWHHJQBUCSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₈
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24101810 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.81
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9764	97.64%
Caco-2	+	0.6153	61.53%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7330	73.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8374	83.74%
OATP1B3 inhibitior	+	0.8843	88.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9618	96.18%
P-glycoprotein inhibitior	+	0.8296	82.96%
P-glycoprotein substrate	+	0.5779	57.79%
CYP3A4 substrate	+	0.6597	65.97%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7930	79.30%
CYP3A4 inhibition	+	0.6627	66.27%
CYP2C9 inhibition	+	0.5896	58.96%
CYP2C19 inhibition	+	0.6362	63.62%
CYP2D6 inhibition	-	0.8050	80.50%
CYP1A2 inhibition	-	0.5911	59.11%
CYP2C8 inhibition	+	0.7438	74.38%
CYP inhibitory promiscuity	+	0.6445	64.45%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5311	53.11%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9226	92.26%
Skin irritation	-	0.7720	77.20%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4036	40.36%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7216	72.16%
skin sensitisation	-	0.8514	85.14%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8596	85.96%
Acute Oral Toxicity (c)	III	0.4211	42.11%
Estrogen receptor binding	+	0.8289	82.89%
Androgen receptor binding	+	0.5424	54.24%
Thyroid receptor binding	+	0.6114	61.14%
Glucocorticoid receptor binding	+	0.8447	84.47%
Aromatase binding	+	0.6510	65.10%
PPAR gamma	+	0.6679	66.79%
Honey bee toxicity	-	0.8020	80.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6591	65.91%
Fish aquatic toxicity	+	0.9890	98.90%

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	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.95%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.68%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.00%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.67%	92.62%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	89.55%	95.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.51%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.00%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.57%	96.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.30%	82.38%
CHEMBL5255	O00206	Toll-like receptor 4	84.13%	92.50%
CHEMBL230	P35354	Cyclooxygenase-2	83.46%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.68%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.68%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.13%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%

Plants that contains it

• Kadsura japonica

Cross-Links

• PubChem: 162863341
• LOTUS: LTS0005173
• wikiData: Q105013389