Trigoforin

Details

• Internal ID: b751cd7f-0148-4cee-a353-b281d1d2b364
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3,4,7-trimethylchromen-2-one
• SMILES (Canonical): CC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C
• SMILES (Isomeric): CC1=CC2=C(C=C1)C(=C(C(=O)O2)C)C
• InChI: InChI=1S/C12H12O2/c1-7-4-5-10-8(2)9(3)12(13)14-11(10)6-7/h4-6H,1-3H3
• InChI Key: KAFSSZHADPCOBG-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₂
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 3,4,7-trimethylcoumarin
• 14002-93-8
• 3,4,7-Trimethyl-2H-1-benzopyran-2-one
• 3,4,7-trimethylcou-marin
• SCHEMBL3682321
• CHEBI:191532
• DTXSID501288707
• 3,4,7-trimethyl-2H-chromen-2-one
• 3,4,7-TRIMETHYLCHROMEN-2-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.9111	91.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6664	66.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9835	98.35%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7007	70.07%
P-glycoprotein inhibitior	-	0.9417	94.17%
P-glycoprotein substrate	-	0.9578	95.78%
CYP3A4 substrate	-	0.6912	69.12%
CYP2C9 substrate	-	0.6642	66.42%
CYP2D6 substrate	-	0.8815	88.15%
CYP3A4 inhibition	-	0.8912	89.12%
CYP2C9 inhibition	-	0.7961	79.61%
CYP2C19 inhibition	-	0.8468	84.68%
CYP2D6 inhibition	-	0.9663	96.63%
CYP1A2 inhibition	+	0.9514	95.14%
CYP2C8 inhibition	-	0.9308	93.08%
CYP inhibitory promiscuity	-	0.7191	71.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.4894	48.94%
Eye corrosion	-	0.9751	97.51%
Eye irritation	+	0.9071	90.71%
Skin irritation	+	0.5227	52.27%
Skin corrosion	-	0.9856	98.56%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5124	51.24%
Micronuclear	+	0.5818	58.18%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.6943	69.43%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6425	64.25%
Acute Oral Toxicity (c)	III	0.6023	60.23%
Estrogen receptor binding	+	0.5987	59.87%
Androgen receptor binding	+	0.7131	71.31%
Thyroid receptor binding	-	0.6710	67.10%
Glucocorticoid receptor binding	+	0.6348	63.48%
Aromatase binding	+	0.6515	65.15%
PPAR gamma	-	0.5934	59.34%
Honey bee toxicity	-	0.9578	95.78%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9358	93.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.84%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	91.97%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	91.30%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.26%	94.80%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.18%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.42%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.00%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.31%	81.11%
CHEMBL4581	P52732	Kinesin-like protein 1	82.20%	93.18%

Plants that contains it

• Croton megistocarpus
• Geranium sibiricum
• Lagerstroemia indica
• Machilus japonica
• Senecio isatideus
• Strobilanthes cusia
• Trigonella foenum-graecum

Cross-Links

• PubChem: 12267346
• NPASS: NPC99016
• LOTUS: LTS0237717
• wikiData: Q105137821