[5-[2-[(1-Acetyl-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: 09af230f-d856-4d4f-94f2-933d28c5c04e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [5-[2-[(1-acetyl-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C5=CC(=C(C(=C5)OC)O)OC)O)O
• SMILES (Isomeric): CC(C)C1CCC(C2C1C(CC2)C(=O)C)(C)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C5=CC(=C(C(=C5)OC)O)OC)O)O
• InChI: InChI=1S/C35H52O15/c1-16(2)19-9-10-34(4,21-8-7-20(17(3)37)25(19)21)50-32-29(28(40)27(39)24(13-36)48-32)49-33-30(41)35(43,15-47-33)14-46-31(42)18-11-22(44-5)26(38)23(12-18)45-6/h11-12,16,19-21,24-25,27-30,32-33,36,38-41,43H,7-10,13-15H2,1-6H3
• InChI Key: BEOUIBOLEYQSSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₂O₁₅
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.33062095 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.91
• H-Bond Acceptor: 15
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7823	78.23%
Caco-2	-	0.8702	87.02%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7309	73.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8034	80.34%
OATP1B3 inhibitior	+	0.9118	91.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6986	69.86%
P-glycoprotein inhibitior	+	0.7043	70.43%
P-glycoprotein substrate	+	0.6381	63.81%
CYP3A4 substrate	+	0.7334	73.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.7215	72.15%
CYP2C9 inhibition	-	0.8601	86.01%
CYP2C19 inhibition	-	0.8562	85.62%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8100	81.00%
CYP2C8 inhibition	+	0.7409	74.09%
CYP inhibitory promiscuity	-	0.9544	95.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9149	91.49%
Skin irritation	-	0.7597	75.97%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5296	52.96%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5976	59.76%
skin sensitisation	-	0.9175	91.75%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9225	92.25%
Acute Oral Toxicity (c)	I	0.3674	36.74%
Estrogen receptor binding	+	0.8119	81.19%
Androgen receptor binding	+	0.6778	67.78%
Thyroid receptor binding	-	0.5207	52.07%
Glucocorticoid receptor binding	+	0.7168	71.68%
Aromatase binding	+	0.6904	69.04%
PPAR gamma	+	0.7333	73.33%
Honey bee toxicity	-	0.6664	66.64%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5587	55.87%
Fish aquatic toxicity	+	0.9556	95.56%

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	99.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.31%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	93.77%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.82%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	92.30%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.13%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.91%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.78%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.76%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.70%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.64%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.93%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.37%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.17%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.44%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.30%	90.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.41%	97.53%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.51%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.96%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.11%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.28%	96.90%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.23%	94.42%
CHEMBL5028	O14672	ADAM10	81.15%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.92%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.58%	95.71%
CHEMBL4208	P20618	Proteasome component C5	80.26%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.17%	95.56%

Plants that contains it

• Aglaia perviridis

Cross-Links

• PubChem: 162912875
• LOTUS: LTS0054634
• wikiData: Q104933278