Microfolian

Details

• Internal ID: 298131bb-8c4f-4c0c-b53a-48de36e238a9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (2R,6S)-2,5-dihydroxy-6-methoxy-4,6-bis(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohex-4-ene-1,3-dione
• InChI: InChI=1S/C26H30O6/c1-17(2)11-13-20-22(28)25(32-5,16-15-18(3)4)24(30)26(31,23(20)29)21(27)14-12-19-9-7-6-8-10-19/h6-12,14-15,28,31H,13,16H2,1-5H3/b14-12+/t25-,26+/m0/s1
• InChI Key: YUMQTFFNTQBOGJ-GZCDYTBJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₀O₆
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• CHEMBL489353
• InChI=1/C26H30O6/c1-17(2)11-13-20-22(28)25(32-5,16-15-18(3)4)24(30)26(31,23(20)29)21(27)14-12-19-9-7-6-8-10-19/h6-12,14-15,28,31H,13,16H2,1-5H3/b14-12+/t25-,26+/m0/s

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	-	0.6795	67.95%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8709	87.09%
OATP2B1 inhibitior	-	0.5757	57.57%
OATP1B1 inhibitior	+	0.8780	87.80%
OATP1B3 inhibitior	+	0.8678	86.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9171	91.71%
P-glycoprotein inhibitior	+	0.6465	64.65%
P-glycoprotein substrate	-	0.7163	71.63%
CYP3A4 substrate	+	0.5457	54.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.9347	93.47%
CYP2C9 inhibition	-	0.6531	65.31%
CYP2C19 inhibition	+	0.5887	58.87%
CYP2D6 inhibition	-	0.7999	79.99%
CYP1A2 inhibition	-	0.8060	80.60%
CYP2C8 inhibition	+	0.5886	58.86%
CYP inhibitory promiscuity	-	0.6864	68.64%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8614	86.14%
Carcinogenicity (trinary)	Non-required	0.7103	71.03%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.7794	77.94%
Skin irritation	-	0.7703	77.03%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3781	37.81%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5584	55.84%
skin sensitisation	-	0.6314	63.14%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5010	50.10%
Estrogen receptor binding	+	0.7888	78.88%
Androgen receptor binding	+	0.6353	63.53%
Thyroid receptor binding	+	0.6078	60.78%
Glucocorticoid receptor binding	+	0.7455	74.55%
Aromatase binding	+	0.7083	70.83%
PPAR gamma	+	0.7412	74.12%
Honey bee toxicity	-	0.9075	90.75%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9877	98.77%

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	98.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.41%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.63%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.97%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.76%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	87.47%	90.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.26%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.26%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.87%	94.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	81.28%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10884656
• LOTUS: LTS0105437
• wikiData: Q105363931