Cladosporol H

Details

• Internal ID: 0a6a423a-bb9e-4207-a76e-da46dd4b01fa
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5-hydroxy-8-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-2,3-dihydronaphthalene-1,4-dione
• InChI: InChI=1S/C20H16O5/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/h1-3,5,7,10,21,24H,4,6,8-9H2/t10-/m1/s1
• InChI Key: UKSYTKLXXKYZMC-SNVBAGLBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₅
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.09977361 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL4454749

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	-	0.8217	82.17%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9121	91.21%
OATP2B1 inhibitior	-	0.5763	57.63%
OATP1B1 inhibitior	+	0.9512	95.12%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6212	62.12%
P-glycoprotein inhibitior	-	0.8792	87.92%
P-glycoprotein substrate	-	0.9419	94.19%
CYP3A4 substrate	-	0.5233	52.33%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7802	78.02%
CYP3A4 inhibition	-	0.7249	72.49%
CYP2C9 inhibition	+	0.8471	84.71%
CYP2C19 inhibition	+	0.5056	50.56%
CYP2D6 inhibition	-	0.8270	82.70%
CYP1A2 inhibition	+	0.8739	87.39%
CYP2C8 inhibition	-	0.7979	79.79%
CYP inhibitory promiscuity	-	0.7655	76.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8465	84.65%
Carcinogenicity (trinary)	Non-required	0.4616	46.16%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.6850	68.50%
Skin irritation	-	0.5400	54.00%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6284	62.84%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.7461	74.61%
skin sensitisation	-	0.8910	89.10%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5786	57.86%
Acute Oral Toxicity (c)	III	0.5296	52.96%
Estrogen receptor binding	+	0.7772	77.72%
Androgen receptor binding	+	0.7116	71.16%
Thyroid receptor binding	-	0.7518	75.18%
Glucocorticoid receptor binding	+	0.7731	77.31%
Aromatase binding	-	0.6723	67.23%
PPAR gamma	+	0.8894	88.94%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9414	94.14%

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	97.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.46%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.75%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.11%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.35%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.04%	94.45%
CHEMBL4422	O14842	Free fatty acid receptor 1	81.83%	93.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.26%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.31%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591405
• LOTUS: LTS0064155
• wikiData: Q105274883