Palmaenone A

Details

• Internal ID: 34e34ba1-2422-4c3a-8192-c45c0a439595
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: methyl (1S,5S)-3,5-dichloro-2-[(Z)-1-chloroprop-1-enyl]-1-hydroxy-4-oxocyclopent-2-ene-1-carboxylate
• InChI: InChI=1S/C10H9Cl3O4/c1-3-4(11)5-6(12)7(14)8(13)10(5,16)9(15)17-2/h3,8,16H,1-2H3/b4-3-/t8-,10-/m1/s1
• InChI Key: PSKFUYJUFHLCDN-CCIFHCDCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉Cl₃O₄
• Molecular Weight: 299.50 g/mol
• Exact Mass: 297.956642 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 4
• 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	+	0.9710	97.10%
Caco-2	-	0.5984	59.84%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6561	65.61%
P-glycoprotein inhibitior	-	0.9155	91.55%
P-glycoprotein substrate	-	0.9096	90.96%
CYP3A4 substrate	+	0.5714	57.14%
CYP2C9 substrate	-	0.8045	80.45%
CYP2D6 substrate	-	0.8919	89.19%
CYP3A4 inhibition	-	0.9560	95.60%
CYP2C9 inhibition	-	0.8823	88.23%
CYP2C19 inhibition	-	0.7762	77.62%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	-	0.8974	89.74%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6766	67.66%
Carcinogenicity (trinary)	Danger	0.6143	61.43%
Eye corrosion	-	0.9442	94.42%
Eye irritation	-	0.5922	59.22%
Skin irritation	-	0.5429	54.29%
Skin corrosion	-	0.8623	86.23%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7245	72.45%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.5759	57.59%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6774	67.74%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	+	0.6619	66.19%
Androgen receptor binding	-	0.5379	53.79%
Thyroid receptor binding	+	0.6025	60.25%
Glucocorticoid receptor binding	+	0.6130	61.30%
Aromatase binding	-	0.8313	83.13%
PPAR gamma	+	0.7441	74.41%
Honey bee toxicity	-	0.6796	67.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9465	94.65%

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	95.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	89.79%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.85%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.45%	97.53%
CHEMBL3242	O43570	Carbonic anhydrase XII	81.61%	97.37%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.28%	91.07%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.65%	86.92%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.31%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587177
• LOTUS: LTS0169776
• wikiData: Q77559647