7-Methoxy obtusifolin

Details

• Internal ID: 964a2342-c2be-478b-afc5-0403634da53d
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC(=C3O)OC
• SMILES (Isomeric): CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC(=C3O)OC
• InChI: InChI=1S/C17H14O6/c1-7-6-9-12(17(23-3)13(7)18)16(21)11-8(14(9)19)4-5-10(22-2)15(11)20/h4-6,18,20H,1-3H3
• InChI Key: SLDOOOYICLSPEH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL3634697
• BDBM50133062
• HY-N11521
• CS-0648654
• 1820806-09-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.7801	78.01%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8104	81.04%
OATP2B1 inhibitior	-	0.7132	71.32%
OATP1B1 inhibitior	+	0.9256	92.56%
OATP1B3 inhibitior	+	0.7963	79.63%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6145	61.45%
P-glycoprotein inhibitior	-	0.7300	73.00%
P-glycoprotein substrate	-	0.8575	85.75%
CYP3A4 substrate	+	0.5215	52.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7976	79.76%
CYP3A4 inhibition	-	0.8430	84.30%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8521	85.21%
CYP2D6 inhibition	-	0.8259	82.59%
CYP1A2 inhibition	+	0.8940	89.40%
CYP2C8 inhibition	+	0.4916	49.16%
CYP inhibitory promiscuity	-	0.7081	70.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8895	88.95%
Carcinogenicity (trinary)	Non-required	0.5451	54.51%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.8711	87.11%
Skin irritation	-	0.6817	68.17%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7268	72.68%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9215	92.15%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5904	59.04%
Acute Oral Toxicity (c)	II	0.5649	56.49%
Estrogen receptor binding	+	0.8464	84.64%
Androgen receptor binding	+	0.5700	57.00%
Thyroid receptor binding	+	0.5421	54.21%
Glucocorticoid receptor binding	+	0.8073	80.73%
Aromatase binding	+	0.6529	65.29%
PPAR gamma	+	0.6467	64.67%
Honey bee toxicity	-	0.9421	94.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9782	97.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.58%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.08%	94.00%
CHEMBL2535	P11166	Glucose transporter	89.21%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.52%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.50%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.42%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.50%	96.67%
CHEMBL2056	P21728	Dopamine D1 receptor	81.75%	91.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.88%	99.15%

Plants that contains it

• Senna tora

Cross-Links

• PubChem: 122196300
• LOTUS: LTS0134818
• wikiData: Q105255223