Cladosporol I

Details

• Internal ID: 72fc9aea-c1cc-4aef-9fcd-9aeb28d6825c
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4S)-4,8-dihydroxy-5-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): C1CC(=O)C2=C(C1C3=C4C(CCC(=O)C4=C(C=C3)O)O)C=CC=C2O
• SMILES (Isomeric): C1CC(=O)C2=C([C@@H]1C3=C4[C@H](CCC(=O)C4=C(C=C3)O)O)C=CC=C2O
• 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/h1-3,5,7,10,15,21,23-24H,4,6,8-9H2/t10-,15+/m1/s1
• InChI Key: PWEMTOVASYTANY-BMIGLBTASA-N
• Popularity: 1 reference 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: 2.90
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• CHEMBL4437168

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	-	0.8577	85.77%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9023	90.23%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.9501	95.01%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9108	91.08%
BSEP inhibitior	-	0.5811	58.11%
P-glycoprotein inhibitior	-	0.8104	81.04%
P-glycoprotein substrate	-	0.9012	90.12%
CYP3A4 substrate	+	0.5266	52.66%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7750	77.50%
CYP3A4 inhibition	-	0.8348	83.48%
CYP2C9 inhibition	-	0.5754	57.54%
CYP2C19 inhibition	-	0.6690	66.90%
CYP2D6 inhibition	-	0.8608	86.08%
CYP1A2 inhibition	+	0.7864	78.64%
CYP2C8 inhibition	-	0.7777	77.77%
CYP inhibitory promiscuity	-	0.9111	91.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8322	83.22%
Carcinogenicity (trinary)	Non-required	0.4896	48.96%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.7932	79.32%
Skin irritation	-	0.6008	60.08%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6022	60.22%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5197	51.97%
Acute Oral Toxicity (c)	III	0.5367	53.67%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	+	0.7443	74.43%
Thyroid receptor binding	-	0.6834	68.34%
Glucocorticoid receptor binding	+	0.7627	76.27%
Aromatase binding	-	0.6401	64.01%
PPAR gamma	+	0.8644	86.44%
Honey bee toxicity	-	0.9022	90.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9225	92.25%

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	96.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.32%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.38%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.75%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.39%	99.15%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.83%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.84%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.67%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591406
• LOTUS: LTS0014505
• wikiData: Q105215793