Beta-Indomycinone

Details

• Internal ID: 448998be-8a1f-4c36-afa5-240ded099cff
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 11-hydroxy-2-[(Z)-2-hydroxyhex-4-en-2-yl]-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
• InChI: InChI=1S/C24H20O6/c1-4-5-9-24(3,29)17-11-16(26)18-12(2)10-14-20(23(18)30-17)22(28)19-13(21(14)27)7-6-8-15(19)25/h4-8,10-11,25,29H,9H2,1-3H3/b5-4-
• InChI Key: IVVXCIFNKDZFST-PLNGDYQASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₀O₆
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.12598835 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	-	0.5938	59.38%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5548	55.48%
OATP2B1 inhibitior	+	0.5679	56.79%
OATP1B1 inhibitior	+	0.8600	86.00%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8459	84.59%
P-glycoprotein inhibitior	-	0.5525	55.25%
P-glycoprotein substrate	-	0.5967	59.67%
CYP3A4 substrate	+	0.6092	60.92%
CYP2C9 substrate	+	0.5886	58.86%
CYP2D6 substrate	-	0.8424	84.24%
CYP3A4 inhibition	-	0.8005	80.05%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.8679	86.79%
CYP2D6 inhibition	-	0.8321	83.21%
CYP1A2 inhibition	+	0.5186	51.86%
CYP2C8 inhibition	+	0.5395	53.95%
CYP inhibitory promiscuity	-	0.8295	82.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6198	61.98%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.7274	72.74%
Skin irritation	-	0.7217	72.17%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3760	37.60%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.7482	74.82%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4600	46.00%
Acute Oral Toxicity (c)	III	0.5895	58.95%
Estrogen receptor binding	+	0.8145	81.45%
Androgen receptor binding	+	0.7571	75.71%
Thyroid receptor binding	+	0.5475	54.75%
Glucocorticoid receptor binding	+	0.8451	84.51%
Aromatase binding	+	0.5485	54.85%
PPAR gamma	+	0.8550	85.50%
Honey bee toxicity	-	0.8844	88.44%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9678	96.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	98.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.42%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.40%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.04%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.73%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.78%	99.15%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	85.90%	97.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.70%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.62%	96.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.22%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.79%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.79%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	80.23%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21585427
• LOTUS: LTS0147307
• wikiData: Q77490947