[5-Hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate

Details

• Internal ID: c0259ef2-0864-4b83-9858-852c4b84a69c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: [5-hydroxy-15-[1-(2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate
• SMILES (Canonical): CC(C1CC2(C(O2)(C(O1)O)C)C)C3C(CC4C3(CCC5C4C6C(O6)C7(C5(C(=O)C=CC7)C)O)C)OC(=O)C
• SMILES (Isomeric): CC(C1CC2(C(O2)(C(O1)O)C)C)C3C(CC4C3(CCC5C4C6C(O6)C7(C5(C(=O)C=CC7)C)O)C)OC(=O)C
• InChI: InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3
• InChI Key: CFDVWBPMGZMVQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₈
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.28796829 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9076	90.76%
Caco-2	-	0.7450	74.50%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6677	66.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.8897	88.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9224	92.24%
P-glycoprotein inhibitior	+	0.7080	70.80%
P-glycoprotein substrate	+	0.5764	57.64%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8980	89.80%
CYP3A4 inhibition	-	0.7940	79.40%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.9021	90.21%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.7240	72.40%
CYP2C8 inhibition	+	0.5664	56.64%
CYP inhibitory promiscuity	-	0.9739	97.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5785	57.85%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9382	93.82%
Skin irritation	+	0.5087	50.87%
Skin corrosion	-	0.8963	89.63%
Ames mutagenesis	-	0.6453	64.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.3640	36.40%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5658	56.58%
skin sensitisation	-	0.8662	86.62%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5932	59.32%
Acute Oral Toxicity (c)	I	0.4816	48.16%
Estrogen receptor binding	+	0.7809	78.09%
Androgen receptor binding	+	0.7438	74.38%
Thyroid receptor binding	+	0.5562	55.62%
Glucocorticoid receptor binding	+	0.7465	74.65%
Aromatase binding	+	0.7628	76.28%
PPAR gamma	+	0.6955	69.55%
Honey bee toxicity	-	0.7302	73.02%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9689	96.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.20%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.14%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.98%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.94%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.03%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	90.54%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.07%	97.25%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	88.07%	94.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.98%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.08%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.65%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.00%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	85.89%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.69%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.03%	86.33%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.71%	94.97%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.45%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.16%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.09%	91.07%

Plants that contains it

• Hyoscyamus niger

Cross-Links

• PubChem: 73820881
• LOTUS: LTS0055964
• wikiData: Q104956407