clauslactone C

Details

• Internal ID: 3bf3ccf9-5680-4fff-a70f-b0429553686d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > p-Dioxolo[2,3-h]coumarins
• IUPAC Name: 2-[2-hydroxy-1-[4-hydroxy-4-(hydroxymethyl)-5-oxooxolan-2-yl]propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
• InChI: InChI=1S/C19H20O9/c1-18(23,6-11-7-19(24,9-20)17(22)26-11)13-8-25-12-4-2-10-3-5-14(21)28-15(10)16(12)27-13/h2-5,11,13,20,23-24H,6-9H2,1H3
• InChI Key: GOTGCQAKGMYEPD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₉
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.11073221 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.11
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL519868

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8721	87.21%
Caco-2	-	0.8359	83.59%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7616	76.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9172	91.72%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8518	85.18%
P-glycoprotein inhibitior	-	0.6393	63.93%
P-glycoprotein substrate	-	0.6423	64.23%
CYP3A4 substrate	+	0.5873	58.73%
CYP2C9 substrate	-	0.6340	63.40%
CYP2D6 substrate	-	0.8279	82.79%
CYP3A4 inhibition	-	0.7825	78.25%
CYP2C9 inhibition	-	0.9062	90.62%
CYP2C19 inhibition	-	0.8269	82.69%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.8065	80.65%
CYP2C8 inhibition	-	0.6774	67.74%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5111	51.11%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9829	98.29%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	+	0.6330	63.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.4813	48.13%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8897	88.97%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5847	58.47%
Acute Oral Toxicity (c)	III	0.4314	43.14%
Estrogen receptor binding	+	0.9595	95.95%
Androgen receptor binding	+	0.7475	74.75%
Thyroid receptor binding	+	0.5373	53.73%
Glucocorticoid receptor binding	+	0.8457	84.57%
Aromatase binding	+	0.8399	83.99%
PPAR gamma	+	0.7005	70.05%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9880	98.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.05%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.55%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.41%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.70%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.54%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.62%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.47%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.11%	96.77%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 10023398
• LOTUS: LTS0221293
• wikiData: Q105014554