Neoartanin

Details

• Internal ID: f08d77d5-be2f-4357-8ba2-652baabd77e8
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7,8-dimethoxy-5-(3-methylbut-2-enoxy)chromen-2-one
• SMILES (Canonical): CC(=CCOC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC)C
• SMILES (Isomeric): CC(=CCOC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC)C
• InChI: InChI=1S/C16H18O5/c1-10(2)7-8-20-12-9-13(18-3)16(19-4)15-11(12)5-6-14(17)21-15/h5-7,9H,8H2,1-4H3
• InChI Key: KIYFGGPRMMLFHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 104196-69-2
• HY-N12115
• FS-7330
• CS-0891851
• E88734

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.9220	92.20%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6969	69.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7722	77.22%
P-glycoprotein inhibitior	-	0.5752	57.52%
P-glycoprotein substrate	-	0.8334	83.34%
CYP3A4 substrate	-	0.5293	52.93%
CYP2C9 substrate	-	0.7071	70.71%
CYP2D6 substrate	-	0.8388	83.88%
CYP3A4 inhibition	-	0.6758	67.58%
CYP2C9 inhibition	+	0.5649	56.49%
CYP2C19 inhibition	+	0.9422	94.22%
CYP2D6 inhibition	-	0.6148	61.48%
CYP1A2 inhibition	+	0.9589	95.89%
CYP2C8 inhibition	+	0.4772	47.72%
CYP inhibitory promiscuity	+	0.8889	88.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7285	72.85%
Eye corrosion	-	0.9791	97.91%
Eye irritation	+	0.7076	70.76%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6838	68.38%
Micronuclear	-	0.5326	53.26%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7816	78.16%
Acute Oral Toxicity (c)	III	0.6862	68.62%
Estrogen receptor binding	+	0.8250	82.50%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	+	0.6045	60.45%
Glucocorticoid receptor binding	+	0.7785	77.85%
Aromatase binding	+	0.8396	83.96%
PPAR gamma	+	0.6456	64.56%
Honey bee toxicity	-	0.8746	87.46%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	97.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.85%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.89%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.08%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.77%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.24%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.14%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL2535	P11166	Glucose transporter	85.76%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.07%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.04%	96.95%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.40%	94.03%

Plants that contains it

• Artemisia laciniata

Cross-Links

• PubChem: 163035901
• LOTUS: LTS0048269
• wikiData: Q105141727