[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

Details

• Internal ID: ce6a44cc-7855-4f0a-8dc5-f968bd51ea4f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: [3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
• InChI: InChI=1S/C33H48O11/c1-17-26(36)28(40-5)27(37)29(42-17)44-20-8-11-30(3)22(14-20)23(43-18(2)34)15-32(38)24(30)10-12-31(4)21(9-13-33(31,32)39)19-6-7-25(35)41-16-19/h6-7,16-17,20-24,26-29,36-39H,8-15H2,1-5H3
• InChI Key: OZEYYLKFTRYMGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈O₁₁
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.31966234 g/mol
• Topological Polar Surface Area (TPSA): 161.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8345	83.45%
Caco-2	-	0.8781	87.81%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8410	84.10%
OATP1B3 inhibitior	+	0.8695	86.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9071	90.71%
BSEP inhibitior	+	0.7449	74.49%
P-glycoprotein inhibitior	+	0.7038	70.38%
P-glycoprotein substrate	+	0.5448	54.48%
CYP3A4 substrate	+	0.7386	73.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.7709	77.09%
CYP2C9 inhibition	-	0.9282	92.82%
CYP2C19 inhibition	-	0.9170	91.70%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.8488	84.88%
CYP2C8 inhibition	+	0.5659	56.59%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.6609	66.09%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6953	69.53%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9144	91.44%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8331	83.31%
Acute Oral Toxicity (c)	II	0.6143	61.43%
Estrogen receptor binding	+	0.7881	78.81%
Androgen receptor binding	+	0.7247	72.47%
Thyroid receptor binding	-	0.5451	54.51%
Glucocorticoid receptor binding	+	0.6758	67.58%
Aromatase binding	+	0.6872	68.72%
PPAR gamma	+	0.6542	65.42%
Honey bee toxicity	-	0.7229	72.29%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9685	96.85%

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	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.76%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.58%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.13%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.11%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.49%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.84%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.04%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.06%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.46%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.33%	92.94%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.91%	97.36%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.89%	89.44%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.47%	89.67%
CHEMBL5255	O00206	Toll-like receptor 4	80.40%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.01%	82.69%

Plants that contains it

• Drimia maritima

Cross-Links

• PubChem: 163052411
• LOTUS: LTS0177352
• wikiData: Q105203736