Chloromonilinic acid C

Details

• Internal ID: f82b14ca-1fab-47a5-98a5-7cccdafeab1b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (E)-3-chloro-3-[5-hydroxy-3-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-7-methyl-4-oxochromen-2-yl]prop-2-enoic acid
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC(=C(C2=O)C(C(=O)OC)O)C(=CC(=O)O)Cl)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC(=C(C2=O)[C@@H](C(=O)OC)O)/C(=C\C(=O)O)/Cl)O
• InChI: InChI=1S/C16H13ClO8/c1-6-3-8(18)11-9(4-6)25-15(7(17)5-10(19)20)12(13(11)21)14(22)16(23)24-2/h3-5,14,18,22H,1-2H3,(H,19,20)/b7-5+/t14-/m0/s1
• InChI Key: FPTZKCWZFSLWFJ-DYLGSBMWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₃ClO₈
• Molecular Weight: 368.72 g/mol
• Exact Mass: 368.0298951 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	+	0.6758	67.58%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5887	58.87%
OATP2B1 inhibitior	-	0.7027	70.27%
OATP1B1 inhibitior	+	0.8846	88.46%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4943	49.43%
P-glycoprotein inhibitior	-	0.7923	79.23%
P-glycoprotein substrate	-	0.8093	80.93%
CYP3A4 substrate	+	0.5948	59.48%
CYP2C9 substrate	+	0.6017	60.17%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.8076	80.76%
CYP2C9 inhibition	-	0.5709	57.09%
CYP2C19 inhibition	+	0.6385	63.85%
CYP2D6 inhibition	-	0.7937	79.37%
CYP1A2 inhibition	-	0.5732	57.32%
CYP2C8 inhibition	-	0.5658	56.58%
CYP inhibitory promiscuity	+	0.5891	58.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8568	85.68%
Carcinogenicity (trinary)	Danger	0.6295	62.95%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.8233	82.33%
Skin irritation	-	0.6772	67.72%
Skin corrosion	-	0.9126	91.26%
Ames mutagenesis	+	0.5682	56.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4695	46.95%
Micronuclear	+	0.8174	81.74%
Hepatotoxicity	+	0.6148	61.48%
skin sensitisation	-	0.8333	83.33%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6572	65.72%
Acute Oral Toxicity (c)	II	0.4539	45.39%
Estrogen receptor binding	+	0.6772	67.72%
Androgen receptor binding	+	0.8106	81.06%
Thyroid receptor binding	-	0.6416	64.16%
Glucocorticoid receptor binding	+	0.7690	76.90%
Aromatase binding	-	0.5073	50.73%
PPAR gamma	+	0.7852	78.52%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9918	99.18%

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	97.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.92%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.74%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.41%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.68%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	85.93%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.87%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.52%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.18%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.97%	95.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589826
• LOTUS: LTS0223234
• wikiData: Q104999387