Agrimol F

Details

• Internal ID: 9b571c25-a3ae-4e96-bc04-e9ef35e3836e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
• IUPAC Name: 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]butan-1-one
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C)O)O
• InChI: InChI=1S/C34H40O12/c1-8-10-21(36)24-30(42)19(12-17-26(38)14(3)33(45-6)23(16(5)35)29(17)41)28(40)20(31(24)43)13-18-27(39)15(4)34(46-7)25(32(18)44)22(37)11-9-2/h38-44H,8-13H2,1-7H3
• InChI Key: CIVCQBPNDDPMAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₀O₁₂
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.25197671 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.61
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

• 121693-16-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9490	94.90%
Caco-2	-	0.7431	74.31%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9066	90.66%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.6997	69.97%
OATP1B3 inhibitior	+	0.8554	85.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6433	64.33%
P-glycoprotein inhibitior	+	0.6260	62.60%
P-glycoprotein substrate	-	0.7987	79.87%
CYP3A4 substrate	+	0.5253	52.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7801	78.01%
CYP3A4 inhibition	-	0.5725	57.25%
CYP2C9 inhibition	-	0.6126	61.26%
CYP2C19 inhibition	-	0.5065	50.65%
CYP2D6 inhibition	-	0.7375	73.75%
CYP1A2 inhibition	+	0.7519	75.19%
CYP2C8 inhibition	-	0.5760	57.60%
CYP inhibitory promiscuity	-	0.6161	61.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7977	79.77%
Carcinogenicity (trinary)	Non-required	0.7276	72.76%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.6875	68.75%
Skin irritation	-	0.8427	84.27%
Skin corrosion	-	0.8865	88.65%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6489	64.89%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.8935	89.35%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5825	58.25%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8656	86.56%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	+	0.7704	77.04%
Androgen receptor binding	-	0.5523	55.23%
Thyroid receptor binding	-	0.5154	51.54%
Glucocorticoid receptor binding	+	0.6279	62.79%
Aromatase binding	+	0.6299	62.99%
PPAR gamma	-	0.5366	53.66%
Honey bee toxicity	-	0.9115	91.15%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5451	54.51%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.95%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.08%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.61%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.08%	96.00%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	84.31%	95.39%

Plants that contains it

• Agrimonia eupatoria
• Agrimonia pilosa

Cross-Links

• PubChem: 5316827
• NPASS: NPC21372
• LOTUS: LTS0076507
• wikiData: Q104960447