Calocerin D

Details

• Internal ID: 602c1322-bff6-4a61-8c7d-504758ccc06e
• Taxonomy: Benzenoids
• IUPAC Name: (2E)-2-(chloromethylidene)-1,3-benzodioxepine-7-carboxylic acid
• InChI: InChI=1S/C11H7ClO4/c12-6-10-15-4-3-7-5-8(11(13)14)1-2-9(7)16-10/h1-6H,(H,13,14)/b10-6+
• InChI Key: IFAHBGLLMAAYNN-UXBLZVDNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₇ClO₄
• Molecular Weight: 238.62 g/mol
• Exact Mass: 238.0032864 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	+	0.8339	83.39%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6466	64.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5541	55.41%
P-glycoprotein inhibitior	-	0.9627	96.27%
P-glycoprotein substrate	-	0.9577	95.77%
CYP3A4 substrate	-	0.6137	61.37%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.6183	61.83%
CYP2C9 inhibition	-	0.7016	70.16%
CYP2C19 inhibition	-	0.7470	74.70%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.5340	53.40%
CYP2C8 inhibition	+	0.5572	55.72%
CYP inhibitory promiscuity	-	0.8405	84.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6945	69.45%
Carcinogenicity (trinary)	Non-required	0.5232	52.32%
Eye corrosion	-	0.8546	85.46%
Eye irritation	+	0.9955	99.55%
Skin irritation	+	0.6498	64.98%
Skin corrosion	-	0.8618	86.18%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8403	84.03%
Micronuclear	+	0.6123	61.23%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5161	51.61%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5414	54.14%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5926	59.26%
Acute Oral Toxicity (c)	III	0.4482	44.82%
Estrogen receptor binding	+	0.8700	87.00%
Androgen receptor binding	-	0.6392	63.92%
Thyroid receptor binding	+	0.6022	60.22%
Glucocorticoid receptor binding	+	0.5869	58.69%
Aromatase binding	+	0.7521	75.21%
PPAR gamma	+	0.9228	92.28%
Honey bee toxicity	-	0.9005	90.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7205	72.05%
Fish aquatic toxicity	+	0.9743	97.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.96%	87.67%
CHEMBL3194	P02766	Transthyretin	89.42%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.27%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.29%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.15%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.92%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.62%	81.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.36%	95.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.88%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.10%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.51%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585546
• LOTUS: LTS0040639
• wikiData: Q77424859