[6-Hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-[(4-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

Details

• Internal ID: e713713a-1ba8-4bb5-943a-87be9a4f2396
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-[(4-methoxybenzoyl)oxymethyl]oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate
• SMILES (Canonical): CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)OC)O)O)O)O
• SMILES (Isomeric): CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)OC)O)O)O)O
• InChI: InChI=1S/C31H34O14/c1-28-13-30(38)20-11-31(28,29(20,27(44-28)45-30)14-41-25(37)15-3-7-17(32)8-4-15)43-26-23(35)22(34)21(33)19(42-26)12-40-24(36)16-5-9-18(39-2)10-6-16/h3-10,19-23,26-27,32-35,38H,11-14H2,1-2H3
• InChI Key: ZZDSOWSESREIGP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₄
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19485575 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.22
• H-Bond Acceptor: 14
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7215	72.15%
Caco-2	-	0.8621	86.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6064	60.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8401	84.01%
P-glycoprotein inhibitior	+	0.6785	67.85%
P-glycoprotein substrate	-	0.5724	57.24%
CYP3A4 substrate	+	0.7125	71.25%
CYP2C9 substrate	-	0.7992	79.92%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.7718	77.18%
CYP2C9 inhibition	-	0.8904	89.04%
CYP2C19 inhibition	-	0.8215	82.15%
CYP2D6 inhibition	-	0.9311	93.11%
CYP1A2 inhibition	-	0.8730	87.30%
CYP2C8 inhibition	+	0.7540	75.40%
CYP inhibitory promiscuity	-	0.9520	95.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9164	91.64%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5059	50.59%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.7572	75.72%
skin sensitisation	-	0.8729	87.29%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8996	89.96%
Acute Oral Toxicity (c)	I	0.4021	40.21%
Estrogen receptor binding	+	0.8336	83.36%
Androgen receptor binding	+	0.7589	75.89%
Thyroid receptor binding	+	0.5861	58.61%
Glucocorticoid receptor binding	+	0.6712	67.12%
Aromatase binding	+	0.6848	68.48%
PPAR gamma	+	0.7009	70.09%
Honey bee toxicity	-	0.8069	80.69%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9860	98.60%

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	98.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.00%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.31%	95.93%
CHEMBL4208	P20618	Proteasome component C5	93.36%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.12%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.00%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.91%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.13%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.65%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.39%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.20%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.57%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.95%	91.07%
CHEMBL3820	P35557	Hexokinase type IV	82.67%	91.96%
CHEMBL221	P23219	Cyclooxygenase-1	82.17%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.33%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.12%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	80.34%	94.73%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.32%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.32%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.11%	92.50%

Plants that contains it

• Paeonia suffruticosa

Cross-Links

• PubChem: 73657286
• LOTUS: LTS0169882
• wikiData: Q105386707