Falciformin

Details

• Internal ID: 2edd7472-0403-42cb-b317-fbc4ccbaa1b9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids
• IUPAC Name: 5-(3-hydroxy-2-methylbut-3-en-2-yl)-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(C)(C1=C(C=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)OC)C(=C)O
• SMILES (Isomeric): CC(C)(C1=C(C=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)OC)C(=C)O
• InChI: InChI=1S/C21H22O4/c1-13(22)21(2,3)20-17(24-4)11-10-16-19(20)15(23)12-18(25-16)14-8-6-5-7-9-14/h5-11,18,22H,1,12H2,2-4H3
• InChI Key: XHMVNELCFXCQCN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• LMPK12140100

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.6146	61.46%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8050	80.50%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.9645	96.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8179	81.79%
P-glycoprotein inhibitior	+	0.5793	57.93%
P-glycoprotein substrate	-	0.8859	88.59%
CYP3A4 substrate	+	0.5717	57.17%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7399	73.99%
CYP3A4 inhibition	+	0.8127	81.27%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.9053	90.53%
CYP2D6 inhibition	-	0.8585	85.85%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5614	56.14%
CYP inhibitory promiscuity	+	0.6998	69.98%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5505	55.05%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.6699	66.99%
Skin irritation	-	0.7805	78.05%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3991	39.91%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	-	0.5968	59.68%
skin sensitisation	-	0.8123	81.23%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6924	69.24%
Acute Oral Toxicity (c)	III	0.5156	51.56%
Estrogen receptor binding	+	0.7611	76.11%
Androgen receptor binding	+	0.6257	62.57%
Thyroid receptor binding	+	0.7939	79.39%
Glucocorticoid receptor binding	+	0.5925	59.25%
Aromatase binding	+	0.6245	62.45%
PPAR gamma	+	0.6621	66.21%
Honey bee toxicity	-	0.7873	78.73%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5577	55.77%
Fish aquatic toxicity	+	0.9829	98.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.09%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.90%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.68%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.41%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.47%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.40%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.94%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.36%	83.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.25%	94.45%

Plants that contains it

• Tephrosia falciformis

Cross-Links

• PubChem: 14563011
• LOTUS: LTS0257981
• wikiData: Q105328205