2-[2-[[5-[2-(Furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f5cde891-52fd-47b9-a9fa-d75ce03473b8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[2-[[5-[2-(furan-3-yl)ethyl]-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C32H50O11/c1-16-6-9-21-31(3,4)22(10-12-32(21,5)19(16)8-7-18-11-13-39-15-18)42-30-28(26(37)23(34)17(2)40-30)43-29-27(38)25(36)24(35)20(14-33)41-29/h11,13,15,17,20-30,33-38H,6-10,12,14H2,1-5H3
• InChI Key: ALWVUHVDXFJMFP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₁₁
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.33531241 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8175	81.75%
Caco-2	-	0.8477	84.77%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7884	78.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7696	76.96%
OATP1B3 inhibitior	+	0.8206	82.06%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8324	83.24%
P-glycoprotein inhibitior	+	0.6644	66.44%
P-glycoprotein substrate	-	0.6336	63.36%
CYP3A4 substrate	+	0.7022	70.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8103	81.03%
CYP3A4 inhibition	-	0.7862	78.62%
CYP2C9 inhibition	-	0.7853	78.53%
CYP2C19 inhibition	-	0.8424	84.24%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	-	0.7900	79.00%
CYP2C8 inhibition	+	0.7084	70.84%
CYP inhibitory promiscuity	-	0.7329	73.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5891	58.91%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9365	93.65%
Skin irritation	-	0.6217	62.17%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8437	84.37%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.7499	74.99%
skin sensitisation	-	0.9017	90.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8860	88.60%
Acute Oral Toxicity (c)	I	0.4635	46.35%
Estrogen receptor binding	+	0.7376	73.76%
Androgen receptor binding	+	0.6640	66.40%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	+	0.6514	65.14%
Aromatase binding	+	0.6865	68.65%
PPAR gamma	+	0.7083	70.83%
Honey bee toxicity	-	0.7307	73.07%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5768	57.68%
Fish aquatic toxicity	+	0.9843	98.43%

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	96.84%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.29%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	91.44%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.64%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.30%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.08%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.59%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.14%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.48%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.17%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.63%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.30%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.98%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.98%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.23%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.21%	91.38%

Plants that contains it

• Phlomoides betonicoides
• Phlomoides younghusbandii

Cross-Links

• PubChem: 163103380
• LOTUS: LTS0275301
• wikiData: Q104402892