Methyl 2-(22-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetate

Details

• Internal ID: be5b6dae-eae5-4dcb-81f5-66e541055a9e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: methyl 2-(22-hydroxy-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacos-16(20)-en-17-yl)acetate
• SMILES (Canonical): CC1C2C3C(C(C(=O)O3)C)OC45C2C(C1=O)(CCC6(O4)CC7=C(CC(C6C5=O)O)C(OC7CC(=O)OC)(C)C)C
• SMILES (Isomeric): CC1C2C3C(C(C(=O)O3)C)OC45C2C(C1=O)(CCC6(O4)CC7=C(CC(C6C5=O)O)C(OC7CC(=O)OC)(C)C)C
• InChI: InChI=1S/C30H38O10/c1-12-19-22-21(13(2)26(35)37-22)39-30-23(19)28(5,24(12)33)7-8-29(40-30)11-14-15(9-16(31)20(29)25(30)34)27(3,4)38-17(14)10-18(32)36-6/h12-13,16-17,19-23,31H,7-11H2,1-6H3
• InChI Key: JZSVQNSNOKMFNY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₀
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.24649740 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9698	96.98%
Caco-2	-	0.7568	75.68%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7916	79.16%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8104	81.04%
OATP1B3 inhibitior	+	0.8965	89.65%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9126	91.26%
P-glycoprotein inhibitior	+	0.7731	77.31%
P-glycoprotein substrate	+	0.6583	65.83%
CYP3A4 substrate	+	0.7173	71.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	-	0.5901	59.01%
CYP2C9 inhibition	-	0.7481	74.81%
CYP2C19 inhibition	-	0.8437	84.37%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.7362	73.62%
CYP2C8 inhibition	+	0.6067	60.67%
CYP inhibitory promiscuity	-	0.9326	93.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4937	49.37%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8969	89.69%
Skin irritation	+	0.5073	50.73%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5873	58.73%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5661	56.61%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5123	51.23%
Acute Oral Toxicity (c)	I	0.3836	38.36%
Estrogen receptor binding	+	0.7684	76.84%
Androgen receptor binding	+	0.7467	74.67%
Thyroid receptor binding	+	0.5230	52.30%
Glucocorticoid receptor binding	+	0.7592	75.92%
Aromatase binding	+	0.7063	70.63%
PPAR gamma	+	0.6897	68.97%
Honey bee toxicity	-	0.6623	66.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9580	95.80%

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	99.59%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.95%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	86.38%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.99%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	84.00%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.63%	95.71%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.85%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.49%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.29%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.85%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	80.69%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.54%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.03%	92.62%

Plants that contains it

• Schisandra rubriflora

Cross-Links

• PubChem: 74070650
• LOTUS: LTS0226654
• wikiData: Q105137567