Chaetosemin G

Details

• Internal ID: 88c497f0-43f8-402c-95f2-38509592f6de
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S)-5-chloro-6,8-dihydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H11ClO4/c1-4-3-6-7(11(15)16-4)9(13)5(2)10(14)8(6)12/h4,13-14H,3H2,1-2H3/t4-/m0/s1
• InChI Key: SWPQOYCPQGXBPF-BYPYZUCNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁ClO₄
• Molecular Weight: 242.65 g/mol
• Exact Mass: 242.0345865 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9254	92.54%
Caco-2	+	0.5415	54.15%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4862	48.62%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8337	83.37%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9277	92.77%
P-glycoprotein inhibitior	-	0.9274	92.74%
P-glycoprotein substrate	-	0.9442	94.42%
CYP3A4 substrate	+	0.5362	53.62%
CYP2C9 substrate	+	0.6330	63.30%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	+	0.5901	59.01%
CYP2C9 inhibition	+	0.6297	62.97%
CYP2C19 inhibition	-	0.8419	84.19%
CYP2D6 inhibition	-	0.7960	79.60%
CYP1A2 inhibition	+	0.5262	52.62%
CYP2C8 inhibition	-	0.8724	87.24%
CYP inhibitory promiscuity	-	0.5272	52.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8380	83.80%
Carcinogenicity (trinary)	Danger	0.4397	43.97%
Eye corrosion	-	0.9810	98.10%
Eye irritation	+	0.8200	82.00%
Skin irritation	-	0.6186	61.86%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6216	62.16%
Micronuclear	+	0.5907	59.07%
Hepatotoxicity	+	0.7816	78.16%
skin sensitisation	-	0.7574	75.74%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5106	51.06%
Acute Oral Toxicity (c)	II	0.4512	45.12%
Estrogen receptor binding	+	0.8187	81.87%
Androgen receptor binding	-	0.5285	52.85%
Thyroid receptor binding	+	0.5627	56.27%
Glucocorticoid receptor binding	+	0.5869	58.69%
Aromatase binding	-	0.6335	63.35%
PPAR gamma	+	0.6444	64.44%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5950	59.50%
Fish aquatic toxicity	+	0.9714	97.14%

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	97.18%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.11%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.47%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.74%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.46%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.08%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.77%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.81%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.37%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589535
• LOTUS: LTS0260578
• wikiData: Q105262806