methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-[(1S)-1-acetyloxyethyl]-11-hydroxy-2,5,12,15-tetramethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracosa-13,17-diene-6-carboxylate

Details

• Internal ID: 88c6c678-3792-43b8-a6cf-0c47b56ab003
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids
• IUPAC Name: methyl (1S,2R,3S,4R,5R,6S,8R,11R,12R,15S,16S,22R,23R,24S)-3,4,23,24-tetraacetyloxy-22-[(1S)-1-acetyloxyethyl]-11-hydroxy-2,5,12,15-tetramethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.02,12.05,11.06,8.016,22]tetracosa-13,17-diene-6-carboxylate
• InChI: InChI=1S/C41H52O16/c1-19-17-40(49)36(9)16-15-35(8)26-13-14-27(47)51-18-39(26,20(2)52-21(3)42)31(54-23(5)44)28(53-22(4)43)29(35)37(36,10)32(55-24(6)45)33(56-25(7)46)38(40,11)41(30(19)57-41)34(48)50-12/h13-16,20,26,28-33,49H,1,17-18H2,2-12H3/t20-,26-,28-,29-,30+,31-,32+,33-,35-,36+,37-,38+,39+,40+,41-/m0/s1
• InChI Key: JZTHCOYWUBKBLS-MXGRUAKCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₂O₁₆
• Molecular Weight: 800.80 g/mol
• Exact Mass: 800.32553557 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 16
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9785	97.85%
Caco-2	-	0.8469	84.69%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5758	57.58%
OATP2B1 inhibitior	-	0.7180	71.80%
OATP1B1 inhibitior	+	0.8095	80.95%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9723	97.23%
P-glycoprotein inhibitior	+	0.8184	81.84%
P-glycoprotein substrate	+	0.7308	73.08%
CYP3A4 substrate	+	0.7123	71.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9096	90.96%
CYP3A4 inhibition	+	0.5143	51.43%
CYP2C9 inhibition	-	0.9151	91.51%
CYP2C19 inhibition	-	0.8811	88.11%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.8619	86.19%
CYP2C8 inhibition	+	0.6029	60.29%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6058	60.58%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8977	89.77%
Skin irritation	-	0.6512	65.12%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4300	43.00%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5593	55.93%
skin sensitisation	-	0.6685	66.85%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6637	66.37%
Acute Oral Toxicity (c)	III	0.4116	41.16%
Estrogen receptor binding	+	0.7708	77.08%
Androgen receptor binding	+	0.7626	76.26%
Thyroid receptor binding	+	0.6107	61.07%
Glucocorticoid receptor binding	+	0.7566	75.66%
Aromatase binding	+	0.6753	67.53%
PPAR gamma	+	0.7457	74.57%
Honey bee toxicity	-	0.7039	70.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9124	91.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.21%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.84%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.91%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.37%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.77%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.09%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.23%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.75%	89.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.72%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.99%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.11%	89.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.14%	95.71%
CHEMBL1951	P21397	Monoamine oxidase A	83.11%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.05%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.73%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.87%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.77%	97.28%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.76%	94.42%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.40%	89.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.16%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.94%	86.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.82%	80.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.54%	97.79%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.40%	95.17%

Plants that contains it

• Spachea correae

Cross-Links

• PubChem: 101947634
• LOTUS: LTS0223147
• wikiData: Q105137574