(3,9-Dihydroxy-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-8-yl) 2-methylbut-2-enoate

Details

• Internal ID: 8ba4d5b8-08e3-4ead-bd5d-f0d2b5d67468
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3,9-dihydroxy-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-8-yl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)O)OC)OC
• SMILES (Isomeric): CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)O)OC)OC
• InChI: InChI=1S/C27H32O9/c1-8-13(2)26(29)36-25-16-11-17(31-5)22(32-6)21(28)20(16)19-15(9-14(3)27(25,4)30)10-18-23(24(19)33-7)35-12-34-18/h8,10-11,14,25,28,30H,9,12H2,1-7H3
• InChI Key: TXIXVKOZNHGRIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₉
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.20463259 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.6352	63.52%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6360	63.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8531	85.31%
OATP1B3 inhibitior	+	0.8996	89.96%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9647	96.47%
P-glycoprotein inhibitior	+	0.8207	82.07%
P-glycoprotein substrate	-	0.6102	61.02%
CYP3A4 substrate	+	0.6780	67.80%
CYP2C9 substrate	+	0.5968	59.68%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	+	0.7900	79.00%
CYP2C9 inhibition	+	0.6506	65.06%
CYP2C19 inhibition	+	0.6675	66.75%
CYP2D6 inhibition	-	0.7306	73.06%
CYP1A2 inhibition	-	0.5804	58.04%
CYP2C8 inhibition	+	0.6965	69.65%
CYP inhibitory promiscuity	+	0.7232	72.32%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4827	48.27%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7455	74.55%
Skin corrosion	-	0.9467	94.67%
Ames mutagenesis	-	0.5008	50.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5898	58.98%
Micronuclear	+	0.5874	58.74%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7399	73.99%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7605	76.05%
Acute Oral Toxicity (c)	III	0.4700	47.00%
Estrogen receptor binding	+	0.9113	91.13%
Androgen receptor binding	+	0.5199	51.99%
Thyroid receptor binding	+	0.7076	70.76%
Glucocorticoid receptor binding	+	0.8556	85.56%
Aromatase binding	+	0.6339	63.39%
PPAR gamma	+	0.8288	82.88%
Honey bee toxicity	-	0.6171	61.71%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9964	99.64%

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	99.84%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.33%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.51%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.27%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	90.59%	95.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.71%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.14%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.13%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.32%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.05%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.97%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.60%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.58%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.23%	82.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.52%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.59%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.00%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.56%	95.50%

Plants that contains it

• Schisandra arisanensis

Cross-Links

• PubChem: 75034056
• LOTUS: LTS0043205
• wikiData: Q105266777