Methylenebis(aspidinol)

Details

• Internal ID: b26efd52-1413-429b-9725-39267556d919
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 1-[3-[(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]butan-1-one
• InChI: InChI=1S/C25H32O8/c1-7-9-16(26)18-20(28)12(3)24(32-5)14(22(18)30)11-15-23(31)19(17(27)10-8-2)21(29)13(4)25(15)33-6/h28-31H,7-11H2,1-6H3
• InChI Key: KSPJWSCWSGSJRH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₈
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20971797 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.70
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

• 5377-72-0
• 1-Butanone, 1,1'-(methylenebis(2,6-dihydroxy-4-methoxy-5-methyl-3,1-phenylene))bis-
• Methylenebisaspidinol
• methylene-bis-aspidinol
• CHEMBL482041
• DTXSID20202044
• KSPJWSCWSGSJRH-UHFFFAOYSA-N
• 1-[3-(3-Butyryl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl]-1-butanone #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9402	94.02%
Caco-2	-	0.5415	54.15%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8844	88.44%
OATP2B1 inhibitior	-	0.5703	57.03%
OATP1B1 inhibitior	-	0.3273	32.73%
OATP1B3 inhibitior	+	0.8543	85.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7492	74.92%
P-glycoprotein inhibitior	-	0.5294	52.94%
P-glycoprotein substrate	-	0.8616	86.16%
CYP3A4 substrate	-	0.5446	54.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7801	78.01%
CYP3A4 inhibition	-	0.5902	59.02%
CYP2C9 inhibition	-	0.5291	52.91%
CYP2C19 inhibition	+	0.5645	56.45%
CYP2D6 inhibition	-	0.6859	68.59%
CYP1A2 inhibition	+	0.7657	76.57%
CYP2C8 inhibition	-	0.6935	69.35%
CYP inhibitory promiscuity	-	0.5101	51.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7877	78.77%
Carcinogenicity (trinary)	Non-required	0.7084	70.84%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.5423	54.23%
Skin irritation	-	0.8433	84.33%
Skin corrosion	-	0.8840	88.40%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4412	44.12%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	-	0.8862	88.62%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.5936	59.36%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.9001	90.01%
Acute Oral Toxicity (c)	III	0.6139	61.39%
Estrogen receptor binding	+	0.8179	81.79%
Androgen receptor binding	-	0.5678	56.78%
Thyroid receptor binding	-	0.5093	50.93%
Glucocorticoid receptor binding	+	0.6385	63.85%
Aromatase binding	+	0.6974	69.74%
PPAR gamma	+	0.5960	59.60%
Honey bee toxicity	-	0.9457	94.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9803	98.03%

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	89.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.11%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.00%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.84%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.18%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.95%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.00%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 617027
• LOTUS: LTS0011769
• wikiData: Q83075294