2-chloro-cladosporol D

Details

• Internal ID: efc8f757-b973-4e4a-8148-bab31b815d69
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2S,3R,4R)-2-chloro-3,4,5-trihydroxy-8-[(1S)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-one
• InChI: InChI=1S/C20H17ClO6/c21-17-18(25)15-10(5-7-13(24)16(15)19(26)20(17)27)8-4-6-12(23)14-9(8)2-1-3-11(14)22/h1-3,5,7-8,17,19-20,22,24,26-27H,4,6H2/t8-,17-,19-,20+/m1/s1
• InChI Key: SMPZKKLHFUFDQT-WNEFXCTCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₇ClO₆
• Molecular Weight: 388.80 g/mol
• Exact Mass: 388.0713660 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8920	89.20%
Caco-2	-	0.8930	89.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7271	72.71%
OATP2B1 inhibitior	-	0.7072	70.72%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5571	55.71%
P-glycoprotein inhibitior	-	0.8770	87.70%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	+	0.6085	60.85%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.7977	79.77%
CYP3A4 inhibition	-	0.6054	60.54%
CYP2C9 inhibition	+	0.6380	63.80%
CYP2C19 inhibition	-	0.7890	78.90%
CYP2D6 inhibition	-	0.8281	82.81%
CYP1A2 inhibition	+	0.7259	72.59%
CYP2C8 inhibition	-	0.6908	69.08%
CYP inhibitory promiscuity	-	0.7645	76.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7822	78.22%
Carcinogenicity (trinary)	Non-required	0.5030	50.30%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.5923	59.23%
Skin corrosion	-	0.8898	88.98%
Ames mutagenesis	+	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7416	74.16%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6810	68.10%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4008	40.08%
Estrogen receptor binding	+	0.7523	75.23%
Androgen receptor binding	+	0.6305	63.05%
Thyroid receptor binding	-	0.5498	54.98%
Glucocorticoid receptor binding	+	0.8194	81.94%
Aromatase binding	-	0.5689	56.89%
PPAR gamma	+	0.8341	83.41%
Honey bee toxicity	-	0.8724	87.24%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9843	98.43%

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	96.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.89%	93.99%
CHEMBL226	P30542	Adenosine A1 receptor	89.84%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	89.44%	83.82%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.95%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.44%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.56%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.43%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.92%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL4422	O14842	Free fatty acid receptor 1	82.34%	93.33%
CHEMBL2535	P11166	Glucose transporter	80.75%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591247
• LOTUS: LTS0230556
• wikiData: Q105256098