(rac)-Cyclosordariolone

Details

• Internal ID: 6a193327-10b3-40c9-a61e-dc3bc3f0f974
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1,6-dihydroxy-5-(hydroxymethyl)-1-methylnaphthalen-2-one
• InChI: InChI=1S/C12H12O4/c1-12(16)9-3-4-10(14)8(6-13)7(9)2-5-11(12)15/h2-5,13-14,16H,6H2,1H3
• InChI Key: YFFBGKSSWQKSMK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• (+)-cyclosordariolone
• CHEBI:69693
• (rac)-Cyclosordariolone
• Compound NP-008801
• CHEMBL455579
• DTXSID001349017
• AKOS040739288
• Q27138035
• 1,6-dihydroxy-5-(hydroxymethyl)-1-methylnaphthalen-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6800	68.00%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6884	68.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8498	84.98%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.8160	81.60%
P-glycoprotein inhibitior	-	0.9649	96.49%
P-glycoprotein substrate	-	0.8551	85.51%
CYP3A4 substrate	-	0.5282	52.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8490	84.90%
CYP3A4 inhibition	-	0.7194	71.94%
CYP2C9 inhibition	-	0.5472	54.72%
CYP2C19 inhibition	-	0.6488	64.88%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	+	0.8266	82.66%
CYP2C8 inhibition	-	0.9300	93.00%
CYP inhibitory promiscuity	+	0.6059	60.59%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6683	66.83%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.9503	95.03%
Skin irritation	-	0.6112	61.12%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7460	74.60%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5269	52.69%
Acute Oral Toxicity (c)	III	0.6460	64.60%
Estrogen receptor binding	+	0.7174	71.74%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5762	57.62%
Glucocorticoid receptor binding	+	0.7647	76.47%
Aromatase binding	-	0.4925	49.25%
PPAR gamma	-	0.5308	53.08%
Honey bee toxicity	-	0.9717	97.17%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9443	94.43%

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	98.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.96%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.06%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.41%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.04%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10976971
• LOTUS: LTS0195056
• wikiData: Q27138035