Nidulalin B

Details

• Internal ID: d98a9cf5-e56c-4ee6-9bae-233561ef5f66
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-6-hydroxybenzoate
• InChI: InChI=1S/C16H14O6/c1-8-6-11(18)14(12(19)7-8)15(20)9-4-3-5-10(17)13(9)16(21)22-2/h3-7,17-19H,1-2H3
• InChI Key: GCRNYQHKTZTJPJ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9447	94.47%
Caco-2	+	0.7685	76.85%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8821	88.21%
OATP2B1 inhibitior	-	0.7085	70.85%
OATP1B1 inhibitior	+	0.9503	95.03%
OATP1B3 inhibitior	-	0.2469	24.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6147	61.47%
P-glycoprotein inhibitior	-	0.8016	80.16%
P-glycoprotein substrate	-	0.9082	90.82%
CYP3A4 substrate	-	0.5457	54.57%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.8435	84.35%
CYP2C9 inhibition	+	0.5056	50.56%
CYP2C19 inhibition	-	0.7732	77.32%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.5638	56.38%
CYP2C8 inhibition	+	0.5276	52.76%
CYP inhibitory promiscuity	-	0.6754	67.54%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.7256	72.56%
Carcinogenicity (trinary)	Non-required	0.7611	76.11%
Eye corrosion	-	0.9818	98.18%
Eye irritation	+	0.8336	83.36%
Skin irritation	-	0.7537	75.37%
Skin corrosion	-	0.9097	90.97%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6496	64.96%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6785	67.85%
skin sensitisation	-	0.9477	94.77%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5353	53.53%
Acute Oral Toxicity (c)	II	0.5182	51.82%
Estrogen receptor binding	+	0.7782	77.82%
Androgen receptor binding	+	0.7084	70.84%
Thyroid receptor binding	+	0.5298	52.98%
Glucocorticoid receptor binding	+	0.8393	83.93%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6824	68.24%
Honey bee toxicity	-	0.9630	96.30%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9868	98.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.96%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.31%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.46%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.79%	93.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.33%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.85%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.75%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.41%	99.15%

Plants that contains it

• Gelsemium sempervirens

Cross-Links

• PubChem: 10357534
• LOTUS: LTS0114653
• wikiData: Q104167056