Cladosporol J

Details

• Internal ID: 75f70d6f-d6f2-492b-a534-64635827e4af
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4R)-4,5-dihydroxy-8-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C20H18O5/c21-13-3-1-2-11-10(4-6-14(22)18(11)13)12-5-7-16(24)20-17(25)9-8-15(23)19(12)20/h1-3,5,7,10,17,21,24-25H,4,6,8-9H2/t10-,17-/m1/s1
• InChI Key: BXGHBKTYAIAELJ-BMLIUANNSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL4449426

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9680	96.80%
Caco-2	-	0.8029	80.29%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8269	82.69%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9108	91.08%
BSEP inhibitior	-	0.5774	57.74%
P-glycoprotein inhibitior	-	0.8515	85.15%
P-glycoprotein substrate	-	0.9051	90.51%
CYP3A4 substrate	+	0.5106	51.06%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7750	77.50%
CYP3A4 inhibition	-	0.5987	59.87%
CYP2C9 inhibition	-	0.6149	61.49%
CYP2C19 inhibition	-	0.6396	63.96%
CYP2D6 inhibition	-	0.8228	82.28%
CYP1A2 inhibition	+	0.7380	73.80%
CYP2C8 inhibition	-	0.7686	76.86%
CYP inhibitory promiscuity	-	0.8617	86.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8722	87.22%
Carcinogenicity (trinary)	Non-required	0.5764	57.64%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.8337	83.37%
Skin irritation	-	0.5972	59.72%
Skin corrosion	-	0.9026	90.26%
Ames mutagenesis	+	0.6736	67.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5539	55.39%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.6461	64.61%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5716	57.16%
Acute Oral Toxicity (c)	III	0.5874	58.74%
Estrogen receptor binding	+	0.8171	81.71%
Androgen receptor binding	+	0.6971	69.71%
Thyroid receptor binding	-	0.7091	70.91%
Glucocorticoid receptor binding	+	0.7684	76.84%
Aromatase binding	-	0.6444	64.44%
PPAR gamma	+	0.8585	85.85%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9028	90.28%

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	97.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.64%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.38%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.12%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.19%	97.09%
CHEMBL4422	O14842	Free fatty acid receptor 1	80.85%	93.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.30%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591407
• LOTUS: LTS0239040
• wikiData: Q104947987