Justiflorinol

Details

• Internal ID: 0f0ff406-be15-4ef9-b414-35184b90e2aa
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 1,4-bis(1,3-benzodioxol-5-yl)-2-(hydroxymethyl)butane-1,4-dione
• SMILES (Canonical): C1OC2=C(O1)C=C(C=C2)C(=O)CC(CO)C(=O)C3=CC4=C(C=C3)OCO4
• SMILES (Isomeric): C1OC2=C(O1)C=C(C=C2)C(=O)CC(CO)C(=O)C3=CC4=C(C=C3)OCO4
• InChI: InChI=1S/C19H16O7/c20-8-13(19(22)12-2-4-16-18(7-12)26-10-24-16)5-14(21)11-1-3-15-17(6-11)25-9-23-15/h1-4,6-7,13,20H,5,8-10H2
• InChI Key: YNDXXIPMXGSUGT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₇
• Molecular Weight: 356.30 g/mol
• Exact Mass: 356.08960285 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEBI:70491
• CHEMBL463731
• Q27138826
• 1,4-bis(1,3-benzodioxol-5-yl)-2-(hydroxymethyl)butane-1,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.6542	65.42%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7728	77.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7583	75.83%
P-glycoprotein inhibitior	+	0.5861	58.61%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.6424	64.24%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.7619	76.19%
CYP3A4 inhibition	-	0.6411	64.11%
CYP2C9 inhibition	-	0.6075	60.75%
CYP2C19 inhibition	-	0.5253	52.53%
CYP2D6 inhibition	-	0.8355	83.55%
CYP1A2 inhibition	+	0.7575	75.75%
CYP2C8 inhibition	-	0.9111	91.11%
CYP inhibitory promiscuity	-	0.6689	66.89%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8343	83.43%
Carcinogenicity (trinary)	Non-required	0.4702	47.02%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.5627	56.27%
Skin irritation	-	0.7023	70.23%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6224	62.24%
Micronuclear	+	0.5492	54.92%
Hepatotoxicity	+	0.5453	54.53%
skin sensitisation	-	0.7012	70.12%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5349	53.49%
Acute Oral Toxicity (c)	III	0.5749	57.49%
Estrogen receptor binding	+	0.8451	84.51%
Androgen receptor binding	+	0.7705	77.05%
Thyroid receptor binding	-	0.5940	59.40%
Glucocorticoid receptor binding	-	0.5997	59.97%
Aromatase binding	-	0.6336	63.36%
PPAR gamma	+	0.7698	76.98%
Honey bee toxicity	-	0.9424	94.24%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.8590	85.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.15%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.46%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.48%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.10%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.11%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.30%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.36%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.30%	95.56%

Plants that contains it

• Justicia patentiflora
• Piper obliquum

Cross-Links

• PubChem: 11416971
• LOTUS: LTS0189236
• wikiData: Q27138826