3-Hydroxymorindone

Details

• Internal ID: 2b60e51e-1ede-4413-91d6-0df5e332d844
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 1,3,5,6-tetrahydroxy-2-methylanthracene-9,10-dione
• InChI: InChI=1S/C15H10O6/c1-5-9(17)4-7-11(12(5)18)13(19)6-2-3-8(16)15(21)10(6)14(7)20/h2-4,16-18,21H,1H3
• InChI Key: JCZGUFVZKUDRMM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₀O₆
• Molecular Weight: 286.24 g/mol
• Exact Mass: 286.04773803 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• 80368-74-7
• 3-Hydroxy-morindone
• 1,3,5,6-Tetrahydroxy-2-methylanthracene-9,10-dione
• SCHEMBL17867452
• HY-N7894
• AKOS040760213
• FS-6851
• CS-0138758
• FT-0775846
• E88641

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9566	95.66%
Caco-2	+	0.5391	53.91%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7001	70.01%
OATP2B1 inhibitior	-	0.6761	67.61%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8207	82.07%
P-glycoprotein inhibitior	-	0.9439	94.39%
P-glycoprotein substrate	-	0.9393	93.93%
CYP3A4 substrate	-	0.5994	59.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.7915	79.15%
CYP2C9 inhibition	+	0.5205	52.05%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.8513	85.13%
CYP1A2 inhibition	+	0.8546	85.46%
CYP2C8 inhibition	-	0.9038	90.38%
CYP inhibitory promiscuity	-	0.7651	76.51%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8775	87.75%
Carcinogenicity (trinary)	Non-required	0.5492	54.92%
Eye corrosion	-	0.9910	99.10%
Eye irritation	+	0.8111	81.11%
Skin irritation	+	0.6662	66.62%
Skin corrosion	-	0.6358	63.58%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7761	77.61%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.7055	70.55%
skin sensitisation	-	0.5647	56.47%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5624	56.24%
Acute Oral Toxicity (c)	III	0.6791	67.91%
Estrogen receptor binding	+	0.8095	80.95%
Androgen receptor binding	+	0.7013	70.13%
Thyroid receptor binding	-	0.6389	63.89%
Glucocorticoid receptor binding	+	0.8837	88.37%
Aromatase binding	-	0.5158	51.58%
PPAR gamma	+	0.6505	65.05%
Honey bee toxicity	-	0.9678	96.78%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.51%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.45%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.50%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.60%	90.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.68%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	83.40%	94.73%
CHEMBL4208	P20618	Proteasome component C5	83.24%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.64%	93.65%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.61%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.11%	99.23%

Plants that contains it

• Morinda citrifolia
• Pentas suswaensis

Cross-Links

• PubChem: 86012754
• LOTUS: LTS0061047
• wikiData: Q105125273