[(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate

Details

• Internal ID: 988c8e1e-b223-4ae3-89ae-4266de69d9af
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2S)-2-[(1R,2R,3E,6E,9S)-2,3-diformyl-9-hydroxy-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
• InChI: InChI=1S/C22H32O5/c1-15(2)7-5-10-19(14-27-17(4)25)22-20(13-24)18(12-23)9-6-8-16(3)11-21(22)26/h7-9,12-13,19-22,26H,5-6,10-11,14H2,1-4H3/b16-8+,18-9-/t19-,20+,21+,22-/m1/s1
• InChI Key: PCTKTBCRVDSDBF-AKHQQGMGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₅
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.22497412 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8958	89.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8700	87.00%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8765	87.65%
P-glycoprotein inhibitior	+	0.6196	61.96%
P-glycoprotein substrate	-	0.5885	58.85%
CYP3A4 substrate	+	0.6009	60.09%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8949	89.49%
CYP3A4 inhibition	-	0.6545	65.45%
CYP2C9 inhibition	-	0.7907	79.07%
CYP2C19 inhibition	-	0.8362	83.62%
CYP2D6 inhibition	-	0.8367	83.67%
CYP1A2 inhibition	-	0.6422	64.22%
CYP2C8 inhibition	-	0.8403	84.03%
CYP inhibitory promiscuity	-	0.9181	91.81%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.7362	73.62%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9726	97.26%
Skin irritation	-	0.6040	60.40%
Skin corrosion	-	0.9822	98.22%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3708	37.08%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5410	54.10%
skin sensitisation	-	0.6581	65.81%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7206	72.06%
Acute Oral Toxicity (c)	III	0.6708	67.08%
Estrogen receptor binding	+	0.6052	60.52%
Androgen receptor binding	-	0.5181	51.81%
Thyroid receptor binding	-	0.5547	55.47%
Glucocorticoid receptor binding	+	0.5818	58.18%
Aromatase binding	-	0.7502	75.02%
PPAR gamma	-	0.5627	56.27%
Honey bee toxicity	-	0.8665	86.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.9888	98.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.35%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.54%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.64%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.26%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.55%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.06%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.77%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.70%	93.56%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14865787
• LOTUS: LTS0052665
• wikiData: Q105206004