[1,10,21-Triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] propanoate

Details

• Internal ID: 2a1d8c01-4943-48e3-80f9-9756db44034c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [1,10,21-triacetyloxy-8-[acetyloxy(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.12,5.03,7.03,11.012,17.012,20]docosan-9-yl] propanoate
• InChI: InChI=1S/C39H48O17/c1-9-25(44)53-28-29(51-19(4)41)39(47)35-17-49-26(45)13-23(35)32(7)16-36(35,46)38(54-21(6)43,30(32)52-20(5)42)31-37(39)24(14-34(10-2,55-31)56-37)33(28,8)27(50-18(3)40)22-11-12-48-15-22/h11-12,15,23-24,27-31,46-47H,9-10,13-14,16-17H2,1-8H3
• InChI Key: LBRJNMPQBAYDOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₈O₁₇
• Molecular Weight: 788.80 g/mol
• Exact Mass: 788.28915006 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 17
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9290	92.90%
Caco-2	-	0.8402	84.02%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.7926	79.26%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8114	81.14%
BSEP inhibitior	+	0.9950	99.50%
P-glycoprotein inhibitior	+	0.8092	80.92%
P-glycoprotein substrate	+	0.7467	74.67%
CYP3A4 substrate	+	0.7201	72.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8545	85.45%
CYP3A4 inhibition	-	0.5779	57.79%
CYP2C9 inhibition	-	0.8896	88.96%
CYP2C19 inhibition	-	0.9003	90.03%
CYP2D6 inhibition	-	0.9584	95.84%
CYP1A2 inhibition	-	0.9052	90.52%
CYP2C8 inhibition	+	0.7118	71.18%
CYP inhibitory promiscuity	-	0.8630	86.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.6611	66.11%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7359	73.59%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9167	91.67%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5765	57.65%
Acute Oral Toxicity (c)	I	0.4760	47.60%
Estrogen receptor binding	+	0.7744	77.44%
Androgen receptor binding	+	0.7721	77.21%
Thyroid receptor binding	+	0.5952	59.52%
Glucocorticoid receptor binding	+	0.7423	74.23%
Aromatase binding	+	0.6705	67.05%
PPAR gamma	+	0.7621	76.21%
Honey bee toxicity	-	0.6564	65.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6550	65.50%
Fish aquatic toxicity	+	0.9850	98.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.98%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.40%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.38%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.76%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	91.09%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.49%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.07%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.67%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	85.73%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.38%	95.71%
CHEMBL4208	P20618	Proteasome component C5	84.23%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.25%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.76%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.42%	95.00%

Plants that contains it

• Chukrasia tabularis

Cross-Links

• PubChem: 75215004
• LOTUS: LTS0108946
• wikiData: Q105149587