(5-Hydroxy-3,4,19-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) acetate

Details

• Internal ID: e08c0375-925d-4820-9d80-ffa5948f3f4c
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (5-hydroxy-3,4,19-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) acetate
• SMILES (Canonical): CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)O
• SMILES (Isomeric): CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)O
• InChI: InChI=1S/C24H28O8/c1-11-7-14-8-16(26)21(27-4)23(28-5)18(14)19-15(20(12(11)2)32-13(3)25)9-17-22(24(19)29-6)31-10-30-17/h8-9,11-12,20,26H,7,10H2,1-6H3
• InChI Key: ZZDKXULUVXNEDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₈
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.17841785 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	+	0.7380	73.80%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6345	63.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9244	92.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9529	95.29%
P-glycoprotein inhibitior	+	0.6684	66.84%
P-glycoprotein substrate	-	0.7511	75.11%
CYP3A4 substrate	+	0.6257	62.57%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7930	79.30%
CYP3A4 inhibition	+	0.6384	63.84%
CYP2C9 inhibition	+	0.7787	77.87%
CYP2C19 inhibition	+	0.7007	70.07%
CYP2D6 inhibition	-	0.5212	52.12%
CYP1A2 inhibition	-	0.6134	61.34%
CYP2C8 inhibition	-	0.5579	55.79%
CYP inhibitory promiscuity	+	0.6310	63.10%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4563	45.63%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.7627	76.27%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.3997	39.97%
Micronuclear	+	0.5774	57.74%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7739	77.39%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8475	84.75%
Acute Oral Toxicity (c)	III	0.3889	38.89%
Estrogen receptor binding	+	0.7863	78.63%
Androgen receptor binding	-	0.5053	50.53%
Thyroid receptor binding	+	0.6501	65.01%
Glucocorticoid receptor binding	+	0.8363	83.63%
Aromatase binding	-	0.5399	53.99%
PPAR gamma	+	0.7718	77.18%
Honey bee toxicity	-	0.7092	70.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9867	98.67%

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	99.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	92.89%	96.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.23%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.39%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	90.56%	95.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.43%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.88%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.81%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.65%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.25%	82.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.96%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.14%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.07%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.20%	91.19%
CHEMBL2581	P07339	Cathepsin D	83.90%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.28%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.19%	96.95%
CHEMBL2535	P11166	Glucose transporter	82.93%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.61%	99.23%
CHEMBL2056	P21728	Dopamine D1 receptor	80.67%	91.00%

Plants that contains it

• Schisandra rubriflora

Cross-Links

• PubChem: 75149525
• LOTUS: LTS0257175
• wikiData: Q105386702