Illinitone B

Details

• Internal ID: dfef6c66-c03e-4f9f-9143-b982f26e8af6
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4,6-dihydroxy-3,3,4,7-tetramethylnaphthalene-1,2-dione
• SMILES (Canonical): CC1=CC2=C(C=C1O)C(C(C(=O)C2=O)(C)C)(C)O
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C(C(C(=O)C2=O)(C)C)(C)O
• InChI: InChI=1S/C14H16O4/c1-7-5-8-9(6-10(7)15)14(4,18)13(2,3)12(17)11(8)16/h5-6,15,18H,1-4H3
• InChI Key: VCFVIJOFTGYSFF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.8094	80.94%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8630	86.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.8492	84.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8711	87.11%
P-glycoprotein inhibitior	-	0.9590	95.90%
P-glycoprotein substrate	-	0.9365	93.65%
CYP3A4 substrate	-	0.5342	53.42%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7892	78.92%
CYP3A4 inhibition	-	0.8932	89.32%
CYP2C9 inhibition	-	0.6033	60.33%
CYP2C19 inhibition	-	0.8986	89.86%
CYP2D6 inhibition	-	0.8633	86.33%
CYP1A2 inhibition	+	0.8114	81.14%
CYP2C8 inhibition	-	0.8828	88.28%
CYP inhibitory promiscuity	-	0.7703	77.03%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8975	89.75%
Carcinogenicity (trinary)	Non-required	0.5705	57.05%
Eye corrosion	-	0.9746	97.46%
Eye irritation	+	0.8097	80.97%
Skin irritation	-	0.5289	52.89%
Skin corrosion	-	0.8517	85.17%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8504	85.04%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.6823	68.23%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.7977	79.77%
Estrogen receptor binding	+	0.6669	66.69%
Androgen receptor binding	+	0.5873	58.73%
Thyroid receptor binding	+	0.5316	53.16%
Glucocorticoid receptor binding	-	0.5953	59.53%
Aromatase binding	-	0.6207	62.07%
PPAR gamma	-	0.5675	56.75%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9822	98.22%

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	95.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.01%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	93.22%	94.75%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.25%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.00%	99.15%
CHEMBL4208	P20618	Proteasome component C5	84.76%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.22%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	83.10%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.96%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.07%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132513613
• LOTUS: LTS0126603
• wikiData: Q77625127