Plakinic Acid D

Details

• Internal ID: 5033bd0a-472c-46a7-8cbe-635f2cf73557
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 2-[(3S,5R)-3,5-dimethyl-5-[(5E,9E)-2-methyl-10-phenyldeca-5,9-dienyl]dioxolan-3-yl]acetic acid
• SMILES (Canonical): CC(CCC=CCCC=CC1=CC=CC=C1)CC2(CC(OO2)(C)CC(=O)O)C
• SMILES (Isomeric): CC(CC/C=C/CC/C=C/C1=CC=CC=C1)C[C@@]2(C[C@@](OO2)(C)CC(=O)O)C
• InChI: InChI=1S/C24H34O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h4,6,8,10-12,14-16,20H,5,7,9,13,17-19H2,1-3H3,(H,25,26)/b6-4+,14-10+/t20?,23-,24-/m1/s1
• InChI Key: LTMUKXRJUSZQFQ-IQOZGBNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CHEMBL478527

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9720	97.20%
Caco-2	-	0.6786	67.86%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5619	56.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8779	87.79%
OATP1B3 inhibitior	+	0.9001	90.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9824	98.24%
P-glycoprotein inhibitior	+	0.5882	58.82%
P-glycoprotein substrate	-	0.7880	78.80%
CYP3A4 substrate	+	0.5363	53.63%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.6897	68.97%
CYP2C9 inhibition	-	0.7605	76.05%
CYP2C19 inhibition	-	0.7873	78.73%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.7158	71.58%
CYP2C8 inhibition	-	0.8174	81.74%
CYP inhibitory promiscuity	-	0.8880	88.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.5913	59.13%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.9704	97.04%
Skin irritation	-	0.5455	54.55%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8392	83.92%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5928	59.28%
skin sensitisation	-	0.7392	73.92%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7290	72.90%
Acute Oral Toxicity (c)	III	0.5279	52.79%
Estrogen receptor binding	+	0.8039	80.39%
Androgen receptor binding	+	0.6468	64.68%
Thyroid receptor binding	+	0.7299	72.99%
Glucocorticoid receptor binding	+	0.8287	82.87%
Aromatase binding	+	0.8015	80.15%
PPAR gamma	+	0.6647	66.47%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9793	97.93%

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	96.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.89%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.00%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.96%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.44%	94.73%
CHEMBL5028	O14672	ADAM10	85.19%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.88%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.04%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.63%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.21%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427105
• LOTUS: LTS0133245
• wikiData: Q105157037