gamma-Diasarone

Details

• Internal ID: 0427f00e-b820-4a0f-9b12-7481aca3d434
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: (1R,2R,3R)-1-ethyl-4,5,7-trimethoxy-2-methyl-3-(2,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
• InChI: InChI=1S/C24H32O6/c1-9-14-13(2)21(15-10-17(26-4)18(27-5)11-16(15)25-3)23-22(14)19(28-6)12-20(29-7)24(23)30-8/h10-14,21H,9H2,1-8H3/t13-,14-,21-/m1/s1
• InChI Key: ZPOQFZFDKXZAGL-ZMOMAAQPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₆
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.21988874 g/mol
• Topological Polar Surface Area (TPSA): 55.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 80434-33-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9096	90.96%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6447	64.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8828	88.28%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9441	94.41%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	-	0.7132	71.32%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6000	60.00%
CYP2D6 substrate	+	0.5289	52.89%
CYP3A4 inhibition	-	0.7357	73.57%
CYP2C9 inhibition	-	0.5360	53.60%
CYP2C19 inhibition	+	0.6268	62.68%
CYP2D6 inhibition	-	0.9002	90.02%
CYP1A2 inhibition	+	0.8331	83.31%
CYP2C8 inhibition	+	0.6869	68.69%
CYP inhibitory promiscuity	+	0.8799	87.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.4679	46.79%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.7043	70.43%
Skin irritation	-	0.7992	79.92%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7428	74.28%
Micronuclear	-	0.6123	61.23%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7331	73.31%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	+	0.8862	88.62%
Androgen receptor binding	+	0.6894	68.94%
Thyroid receptor binding	+	0.8467	84.67%
Glucocorticoid receptor binding	+	0.8095	80.95%
Aromatase binding	+	0.5541	55.41%
PPAR gamma	+	0.6817	68.17%
Honey bee toxicity	-	0.8432	84.32%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9908	99.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.87%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.02%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.81%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.40%	92.94%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.95%	92.62%

Plants that contains it

• Acorus calamus

Cross-Links

• PubChem: 15160786
• LOTUS: LTS0056067
• wikiData: Q105381071