4-[14,16-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 21feb9a3-4680-40e4-be50-b9b86ff585c2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 4-[14,16-dihydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CCOC6=O)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CCOC6=O)O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C36H56O14/c1-16-29(50-32-27(41)26(40)25(39)23(15-37)49-32)30(45-4)28(42)33(47-16)48-18-7-10-34(2)17(13-18)5-6-21-20(34)8-11-35(3)24(19-9-12-46-31(19)43)22(38)14-36(21,35)44/h9,16-18,20-30,32-33,37-42,44H,5-8,10-15H2,1-4H3
• InChI Key: FEVOMNKPGSCTSZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₄
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.36700646 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 14
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8177	81.77%
Caco-2	-	0.8808	88.08%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7900	79.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8680	86.80%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5127	51.27%
P-glycoprotein inhibitior	+	0.7107	71.07%
P-glycoprotein substrate	+	0.6198	61.98%
CYP3A4 substrate	+	0.7441	74.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.9358	93.58%
CYP2C9 inhibition	-	0.9140	91.40%
CYP2C19 inhibition	-	0.9183	91.83%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.9208	92.08%
CYP2C8 inhibition	+	0.5434	54.34%
CYP inhibitory promiscuity	-	0.9347	93.47%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5835	58.35%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9264	92.64%
Skin irritation	-	0.5686	56.86%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.6693	66.93%
Human Ether-a-go-go-Related Gene inhibition	+	0.7800	78.00%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6723	67.23%
skin sensitisation	-	0.9154	91.54%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7568	75.68%
Acute Oral Toxicity (c)	I	0.7685	76.85%
Estrogen receptor binding	+	0.7782	77.82%
Androgen receptor binding	+	0.7706	77.06%
Thyroid receptor binding	-	0.6867	68.67%
Glucocorticoid receptor binding	+	0.5958	59.58%
Aromatase binding	+	0.6898	68.98%
PPAR gamma	+	0.6791	67.91%
Honey bee toxicity	-	0.6230	62.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9043	90.43%

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	98.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.13%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.21%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.76%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.17%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.11%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.58%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.33%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.94%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.66%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.42%	96.00%

Plants that contains it

• Digitalis purpurea

Cross-Links

• PubChem: 162858879
• LOTUS: LTS0017511
• wikiData: Q104994224