[6-acetyloxy-7-(acetyloxymethyl)-4-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxymethyl]-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	139650ce-cf64-4229-8ca4-b28fd2be3630
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name	[6-acetyloxy-7-(acetyloxymethyl)-4-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxymethyl]-7-hydroxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILES (Canonical)	CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)C(=CO1)COC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O
SMILES (Isomeric)	CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)C(=CO1)COC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O
InChI	InChI=1S/C34H44O16/c1-17(2)11-27(40)50-32-28-23(12-25(47-19(4)37)34(28,43)16-46-18(3)36)21(14-44-32)15-45-33-31(30(42)29(41)24(13-35)48-33)49-26(39)10-7-20-5-8-22(38)9-6-20/h5-10,14,17,23-25,28-33,35,38,41-43H,11-13,15-16H2,1-4H3
InChI Key	IKJQBYHPQZGPBL-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₄O₁₆
Molecular Weight	708.70 g/mol
Exact Mass	708.26293531 g/mol
Topological Polar Surface Area (TPSA)	234.00 Å²
XlogP	0.70
Atomic LogP (AlogP)	0.46
H-Bond Acceptor	16
H-Bond Donor	5
Rotatable Bonds	13

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8635	86.35%
Caco-2	-	0.8738	87.38%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7426	74.26%
OATP2B1 inhibitior	-	0.7191	71.91%
OATP1B1 inhibitior	+	0.7904	79.04%
OATP1B3 inhibitior	+	0.8724	87.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6904	69.04%
P-glycoprotein inhibitior	+	0.7043	70.43%
P-glycoprotein substrate	+	0.6445	64.45%
CYP3A4 substrate	+	0.7075	70.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8754	87.54%
CYP3A4 inhibition	-	0.7814	78.14%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.8331	83.31%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.8139	81.39%
CYP2C8 inhibition	+	0.7392	73.92%
CYP inhibitory promiscuity	-	0.9108	91.08%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6220	62.20%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9190	91.90%
Skin irritation	-	0.6823	68.23%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4449	44.49%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8625	86.25%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7502	75.02%
Acute Oral Toxicity (c)	I	0.5604	56.04%
Estrogen receptor binding	+	0.8070	80.70%
Androgen receptor binding	+	0.7251	72.51%
Thyroid receptor binding	-	0.5228	52.28%
Glucocorticoid receptor binding	+	0.6872	68.72%
Aromatase binding	+	0.5740	57.40%
PPAR gamma	+	0.7161	71.61%
Honey bee toxicity	-	0.6911	69.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.66%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.85%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.07%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.28%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.16%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	95.10%	83.82%
CHEMBL2996	Q05655	Protein kinase C delta	95.01%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.41%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.41%	86.33%
CHEMBL206	P03372	Estrogen receptor alpha	92.56%	97.64%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.66%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	88.38%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.64%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.79%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.04%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.60%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.55%	85.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.35%	94.08%
CHEMBL299	P17252	Protein kinase C alpha	82.26%	98.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.20%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.98%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.81%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.30%	91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.