9-Hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadec-13-ene-6,12,17-trione

Details

• Internal ID: 74bea439-4925-4f13-accc-19550129c981
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: 9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadec-13-ene-6,12,17-trione
• SMILES (Canonical): CC1=CC(=O)C2(C1CC(=O)C34C2C(C5C(C3C(=O)O5)(OC4)C)O)C
• SMILES (Isomeric): CC1=CC(=O)C2(C1CC(=O)C34C2C(C5C(C3C(=O)O5)(OC4)C)O)C
• InChI: InChI=1S/C18H20O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4,8,11-14,21H,5-6H2,1-3H3
• InChI Key: ZNVIVAQHEUAQOB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): 0.42
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9811	98.11%
Caco-2	-	0.6047	60.47%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7789	77.89%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.8754	87.54%
OATP1B3 inhibitior	+	0.9639	96.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8351	83.51%
P-glycoprotein inhibitior	-	0.7685	76.85%
P-glycoprotein substrate	+	0.5124	51.24%
CYP3A4 substrate	+	0.6343	63.43%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.9039	90.39%
CYP2D6 inhibition	-	0.9585	95.85%
CYP1A2 inhibition	-	0.8292	82.92%
CYP2C8 inhibition	-	0.8630	86.30%
CYP inhibitory promiscuity	-	0.8904	89.04%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.4317	43.17%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9514	95.14%
Skin irritation	-	0.5276	52.76%
Skin corrosion	-	0.8911	89.11%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7307	73.07%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	-	0.8153	81.53%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.8962	89.62%
Acute Oral Toxicity (c)	III	0.4272	42.72%
Estrogen receptor binding	+	0.8157	81.57%
Androgen receptor binding	+	0.6814	68.14%
Thyroid receptor binding	+	0.5276	52.76%
Glucocorticoid receptor binding	+	0.7581	75.81%
Aromatase binding	-	0.5575	55.75%
PPAR gamma	+	0.5232	52.32%
Honey bee toxicity	-	0.7617	76.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9780	97.80%

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	96.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.95%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.92%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.85%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.04%	92.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.16%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.42%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.30%	96.09%

Plants that contains it

• Samadera indica

Cross-Links

• PubChem: 72983319
• LOTUS: LTS0244779
• wikiData: Q105380253