Nigrosporone A

Details

• Internal ID: 21530acf-9c8e-4d9c-b823-3d4ff1285215
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (2R,3S,4aS,9aS,10R)-2,3,5,8,10-pentahydroxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
• InChI: InChI=1S/C15H18O6/c1-15(21)5-7-6(4-10(15)18)13(19)11-8(16)2-3-9(17)12(11)14(7)20/h2-3,6-7,10,14,16-18,20-21H,4-5H2,1H3/t6-,7-,10+,14+,15-/m0/s1
• InChI Key: MEQUSRBVWURDGE-ONGNENJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

• (2R,3S,4aS,9aS,10R)-2,3,5,8,10-pentahydroxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
• RefChem:165892
• CHEBI:215019

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	-	0.7564	75.64%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6701	67.01%
OATP2B1 inhibitior	-	0.7213	72.13%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9652	96.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9509	95.09%
P-glycoprotein inhibitior	-	0.9727	97.27%
P-glycoprotein substrate	-	0.7889	78.89%
CYP3A4 substrate	+	0.5710	57.10%
CYP2C9 substrate	-	0.5898	58.98%
CYP2D6 substrate	-	0.8282	82.82%
CYP3A4 inhibition	-	0.6526	65.26%
CYP2C9 inhibition	-	0.8670	86.70%
CYP2C19 inhibition	-	0.8136	81.36%
CYP2D6 inhibition	-	0.8202	82.02%
CYP1A2 inhibition	+	0.6024	60.24%
CYP2C8 inhibition	-	0.8584	85.84%
CYP inhibitory promiscuity	-	0.9396	93.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5244	52.44%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8974	89.74%
Skin irritation	+	0.5270	52.70%
Skin corrosion	-	0.8185	81.85%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5944	59.44%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	+	0.5703	57.03%
skin sensitisation	-	0.6819	68.19%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5494	54.94%
Acute Oral Toxicity (c)	III	0.6854	68.54%
Estrogen receptor binding	+	0.7257	72.57%
Androgen receptor binding	+	0.6612	66.12%
Thyroid receptor binding	+	0.6439	64.39%
Glucocorticoid receptor binding	+	0.8508	85.08%
Aromatase binding	-	0.5604	56.04%
PPAR gamma	+	0.5594	55.94%
Honey bee toxicity	-	0.9231	92.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	97.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.04%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.88%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.75%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.05%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.57%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683953
• LOTUS: LTS0229688
• wikiData: Q105162374