Sterequinone H

Details

• Internal ID: 071968ba-ce15-4278-b3af-74c530eae747
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 2-(3-hydroxybutyl)-1-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)CCC(C)O
• SMILES (Isomeric): CC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)CCC(C)O
• InChI: InChI=1S/C19H18O3/c1-11(20)7-8-13-9-10-16-17(12(13)2)19(22)15-6-4-3-5-14(15)18(16)21/h3-6,9-11,20H,7-8H2,1-2H3
• InChI Key: IFOVHKGWNIARGG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₃
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2-(3-hydroxybutyl)-1-methylanthracene-9,10-dione
• CHEMBL465769

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6460	64.60%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8560	85.60%
OATP2B1 inhibitior	-	0.7147	71.47%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6710	67.10%
P-glycoprotein inhibitior	-	0.8120	81.20%
P-glycoprotein substrate	-	0.6993	69.93%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7169	71.69%
CYP3A4 inhibition	-	0.8081	80.81%
CYP2C9 inhibition	-	0.8552	85.52%
CYP2C19 inhibition	-	0.9194	91.94%
CYP2D6 inhibition	-	0.8755	87.55%
CYP1A2 inhibition	+	0.6543	65.43%
CYP2C8 inhibition	-	0.9371	93.71%
CYP inhibitory promiscuity	-	0.9124	91.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8322	83.22%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9439	94.39%
Skin irritation	-	0.6235	62.35%
Skin corrosion	-	0.8495	84.95%
Ames mutagenesis	-	0.5037	50.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5520	55.20%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6554	65.54%
skin sensitisation	-	0.6993	69.93%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4939	49.39%
Acute Oral Toxicity (c)	III	0.7313	73.13%
Estrogen receptor binding	+	0.7466	74.66%
Androgen receptor binding	+	0.6813	68.13%
Thyroid receptor binding	-	0.5136	51.36%
Glucocorticoid receptor binding	+	0.7816	78.16%
Aromatase binding	+	0.6213	62.13%
PPAR gamma	+	0.7946	79.46%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9834	98.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.93%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.95%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	88.00%	93.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.12%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.03%	91.11%
CHEMBL2535	P11166	Glucose transporter	85.54%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.78%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.76%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.39%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.43%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%

Plants that contains it

• Stereospermum acuminatissimum

Cross-Links

• PubChem: 5326348
• LOTUS: LTS0000400
• wikiData: Q105112282