Methyl 6-(furan-2-yl)-9,17-dihydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-propanoyloxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-15-carboxylate

Details

• Internal ID: d90921b5-6df2-4e97-aa26-28218b95ecc9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: methyl 6-(furan-2-yl)-9,17-dihydroxy-1,7,11,15-tetramethyl-14,18-dioxo-8-propanoyloxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-15-carboxylate
• InChI: InChI=1S/C30H34O10/c1-7-18(32)39-24-20(34)22-26(2)11-10-16(31)27(3,25(36)37-6)21(26)19(33)23(35)29(22,5)30-17(40-30)13-14(28(24,30)4)15-9-8-12-38-15/h8-12,14,17,20,22,24,33-34H,7,13H2,1-6H3
• InChI Key: LDHIQPLIITZHFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₀
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.21519728 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9884	98.84%
Caco-2	-	0.7805	78.05%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6977	69.77%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.7850	78.50%
OATP1B3 inhibitior	+	0.8265	82.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9215	92.15%
P-glycoprotein inhibitior	+	0.7637	76.37%
P-glycoprotein substrate	+	0.6521	65.21%
CYP3A4 substrate	+	0.7136	71.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	+	0.6651	66.51%
CYP2C9 inhibition	-	0.7487	74.87%
CYP2C19 inhibition	-	0.7743	77.43%
CYP2D6 inhibition	-	0.9192	91.92%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	+	0.7139	71.39%
CYP inhibitory promiscuity	-	0.5077	50.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.5546	55.46%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8917	89.17%
Skin irritation	-	0.6687	66.87%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4700	47.00%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	-	0.7936	79.36%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6300	63.00%
Acute Oral Toxicity (c)	III	0.4420	44.20%
Estrogen receptor binding	+	0.7806	78.06%
Androgen receptor binding	+	0.7232	72.32%
Thyroid receptor binding	+	0.6196	61.96%
Glucocorticoid receptor binding	+	0.8198	81.98%
Aromatase binding	+	0.6888	68.88%
PPAR gamma	+	0.7220	72.20%
Honey bee toxicity	-	0.7649	76.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9667	96.67%

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	99.71%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.08%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.08%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.93%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.21%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.54%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.39%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.24%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.17%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.30%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.56%	97.28%
CHEMBL2535	P11166	Glucose transporter	84.44%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.24%	97.25%
CHEMBL255	P29275	Adenosine A2b receptor	83.80%	98.59%
CHEMBL2996	Q05655	Protein kinase C delta	83.46%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.48%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.45%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.54%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	81.50%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.30%	92.88%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.95%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.19%	96.95%

Plants that contains it

• Trichilia hirta

Cross-Links

• PubChem: 163063824
• LOTUS: LTS0100982
• wikiData: Q105150224