4-Hydroxypleurogrisein

Details

• Internal ID: 961adf97-0a72-43ea-baf7-80468c1903cb
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: (1R,10R,11R,14S,15S)-11-hydroxy-11-(hydroxymethyl)-15-(2-hydroxypropan-2-yl)tetracyclo[8.7.0.01,14.03,8]heptadeca-3(8),5-diene-4,7-dione
• InChI: InChI=1S/C21H28O5/c1-19(2,25)14-5-7-20-10-13-12(16(23)3-4-17(13)24)9-18(20)21(26,11-22)8-6-15(14)20/h3-4,14-15,18,22,25-26H,5-11H2,1-2H3/t14-,15-,18+,20+,21-/m0/s1
• InChI Key: YUPNZPIXVOVXID-OTWCRHSQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.5226	52.26%
Blood Brain Barrier	+	0.5092	50.92%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8976	89.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6001	60.01%
BSEP inhibitior	-	0.8369	83.69%
P-glycoprotein inhibitior	-	0.7871	78.71%
P-glycoprotein substrate	-	0.7630	76.30%
CYP3A4 substrate	+	0.6432	64.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.9174	91.74%
CYP2C9 inhibition	-	0.8284	82.84%
CYP2C19 inhibition	-	0.8960	89.60%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	-	0.9042	90.42%
CYP2C8 inhibition	-	0.7353	73.53%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7327	73.27%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9317	93.17%
Skin irritation	-	0.5987	59.87%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	-	0.8070	80.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4028	40.28%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5290	52.90%
skin sensitisation	-	0.8150	81.50%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8869	88.69%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6039	60.39%
Acute Oral Toxicity (c)	III	0.6708	67.08%
Estrogen receptor binding	+	0.8693	86.93%
Androgen receptor binding	+	0.7173	71.73%
Thyroid receptor binding	+	0.6927	69.27%
Glucocorticoid receptor binding	+	0.7869	78.69%
Aromatase binding	+	0.5664	56.64%
PPAR gamma	+	0.6067	60.67%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.00%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.10%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.31%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.43%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.19%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.95%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.84%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.68%	82.69%
CHEMBL4208	P20618	Proteasome component C5	81.49%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684087
• LOTUS: LTS0020349
• wikiData: Q105364339