Ilicicolinic acid C

Details

• Internal ID: ebb8e034-46c5-4406-8a8e-9288f73f6ef2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-chloro-2,4-dihydroxy-3-[(2E)-7-hydroxy-3,7,11-trimethyldodeca-2,10-dienyl]-6-methylbenzoic acid
• SMILES (Canonical): CC1=C(C(=C(C(=C1Cl)O)CC=C(C)CCCC(C)(CCC=C(C)C)O)O)C(=O)O
• SMILES (Isomeric): CC1=C(C(=C(C(=C1Cl)O)C/C=C(\C)/CCCC(C)(CCC=C(C)C)O)O)C(=O)O
• InChI: InChI=1S/C23H33ClO5/c1-14(2)8-6-12-23(5,29)13-7-9-15(3)10-11-17-20(25)18(22(27)28)16(4)19(24)21(17)26/h8,10,25-26,29H,6-7,9,11-13H2,1-5H3,(H,27,28)/b15-10+
• InChI Key: UPKGCCJDPUMZAM-XNTDXEJSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃ClO₅
• Molecular Weight: 425.00 g/mol
• Exact Mass: 424.2016518 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.91
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

• CHEMBL3361244

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.5367	53.67%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8655	86.55%
OATP2B1 inhibitior	-	0.5765	57.65%
OATP1B1 inhibitior	+	0.7612	76.12%
OATP1B3 inhibitior	+	0.8629	86.29%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8167	81.67%
P-glycoprotein inhibitior	-	0.6163	61.63%
P-glycoprotein substrate	-	0.7785	77.85%
CYP3A4 substrate	+	0.6019	60.19%
CYP2C9 substrate	-	0.8048	80.48%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.7911	79.11%
CYP2C9 inhibition	+	0.5205	52.05%
CYP2C19 inhibition	-	0.6245	62.45%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.7127	71.27%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.7158	71.58%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7733	77.33%
Carcinogenicity (trinary)	Non-required	0.6393	63.93%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.7652	76.52%
Skin irritation	-	0.6200	62.00%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3938	39.38%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6126	61.26%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6907	69.07%
Acute Oral Toxicity (c)	III	0.4419	44.19%
Estrogen receptor binding	+	0.7846	78.46%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6814	68.14%
Glucocorticoid receptor binding	+	0.7764	77.64%
Aromatase binding	+	0.7861	78.61%
PPAR gamma	+	0.8519	85.19%
Honey bee toxicity	-	0.9258	92.58%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.03%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	96.31%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.85%	97.21%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.42%	96.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.13%	96.90%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.05%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.44%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.92%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.67%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.26%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.13%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101910507
• LOTUS: LTS0025896
• wikiData: Q77509649