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)-hexaene-5,8-diol

Details

• Internal ID: 3b552148-e5e9-4fdc-9a76-aa322ad56dd1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 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)-hexaene-5,8-diol
• SMILES (Canonical): CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)O)OC)OC)OC)OCO3
• SMILES (Isomeric): CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C(C1C)O)O)OC)OC)OC)OCO3
• InChI: InChI=1S/C22H26O7/c1-10-6-12-7-15-20(29-9-28-15)21(26-4)16(12)17-13(18(24)11(10)2)8-14(23)19(25-3)22(17)27-5/h7-8,10-11,18,23-24H,6,9H2,1-5H3
• InChI Key: MRIJYJFSLKIHCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9558	95.58%
Caco-2	+	0.8011	80.11%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5786	57.86%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9132	91.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8112	81.12%
P-glycoprotein inhibitior	-	0.6172	61.72%
P-glycoprotein substrate	-	0.7993	79.93%
CYP3A4 substrate	+	0.5771	57.71%
CYP2C9 substrate	-	0.5875	58.75%
CYP2D6 substrate	+	0.4083	40.83%
CYP3A4 inhibition	-	0.5120	51.20%
CYP2C9 inhibition	+	0.7393	73.93%
CYP2C19 inhibition	+	0.6479	64.79%
CYP2D6 inhibition	+	0.5993	59.93%
CYP1A2 inhibition	+	0.5195	51.95%
CYP2C8 inhibition	-	0.5903	59.03%
CYP inhibitory promiscuity	+	0.7720	77.20%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9508	95.08%
Carcinogenicity (trinary)	Non-required	0.4281	42.81%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.7771	77.71%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	-	0.5108	51.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4642	46.42%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8033	80.33%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8941	89.41%
Acute Oral Toxicity (c)	III	0.6070	60.70%
Estrogen receptor binding	+	0.7096	70.96%
Androgen receptor binding	-	0.5332	53.32%
Thyroid receptor binding	+	0.7031	70.31%
Glucocorticoid receptor binding	+	0.7190	71.90%
Aromatase binding	+	0.5183	51.83%
PPAR gamma	+	0.7409	74.09%
Honey bee toxicity	-	0.7983	79.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9820	98.20%

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	98.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.92%	91.79%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	91.27%	82.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.84%	96.77%
CHEMBL261	P00915	Carbonic anhydrase I	89.50%	96.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.09%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.11%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.22%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.64%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.45%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	83.01%	95.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.49%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.94%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.92%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.74%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.56%	97.09%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.08%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.37%	89.00%
CHEMBL2056	P21728	Dopamine D1 receptor	80.33%	91.00%

Plants that contains it

• Kadsura philippinensis

Cross-Links

• PubChem: 73036181
• LOTUS: LTS0040756
• wikiData: Q105170613