Myrifralignan C

Details

• Internal ID: 7ccf8309-b6e6-4f0e-9905-5a5b7e2db9b4
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 4-[(1R,2S)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2,6-dimethoxyphenol
• SMILES (Canonical): CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C(=C2)OC)O)OC)O)OC
• SMILES (Isomeric): C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)OC
• InChI: InChI=1S/C21H26O6/c1-6-7-14-8-9-16(17(10-14)24-3)27-13(2)20(22)15-11-18(25-4)21(23)19(12-15)26-5/h6-13,20,22-23H,1-5H3/b7-6+/t13-,20-/m0/s1
• InChI Key: DIEIEAKVQCTJFH-DTTGGASTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.7693	76.93%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7082	70.82%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6814	68.14%
P-glycoprotein inhibitior	+	0.6450	64.50%
P-glycoprotein substrate	+	0.5161	51.61%
CYP3A4 substrate	-	0.5379	53.79%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.6804	68.04%
CYP3A4 inhibition	-	0.5720	57.20%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	+	0.5428	54.28%
CYP2D6 inhibition	-	0.8375	83.75%
CYP1A2 inhibition	+	0.7662	76.62%
CYP2C8 inhibition	-	0.6066	60.66%
CYP inhibitory promiscuity	+	0.7778	77.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7621	76.21%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.7788	77.88%
Skin irritation	-	0.7816	78.16%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6602	66.02%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.6895	68.95%
skin sensitisation	-	0.7496	74.96%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.8915	89.15%
Acute Oral Toxicity (c)	III	0.6055	60.55%
Estrogen receptor binding	+	0.8006	80.06%
Androgen receptor binding	+	0.5590	55.90%
Thyroid receptor binding	+	0.8026	80.26%
Glucocorticoid receptor binding	+	0.7609	76.09%
Aromatase binding	+	0.6390	63.90%
PPAR gamma	+	0.7054	70.54%
Honey bee toxicity	-	0.7973	79.73%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9806	98.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.57%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.80%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	91.48%	90.20%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.03%	89.62%
CHEMBL3194	P02766	Transthyretin	88.97%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.59%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.99%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.74%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL2535	P11166	Glucose transporter	84.44%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.90%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	82.21%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.28%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.58%	89.50%

Plants that contains it

• Catalpa bignonioides
• Cirsium arvense var. integrifolium
• Entada phaseoloides
• Erymophyllum tenellum
• Esenbeckia nesiotica
• Hyptis tomentosa
• Ipomoea cristulata
• Myristica fragrans
• Nothofagus menziesii
• Pancratium trianthum
• Piper pedicellosum
• Rhodotypos scandens
• Xanthostemon oppositifolius

Cross-Links

• PubChem: 21770239
• NPASS: NPC210969
• LOTUS: LTS0099784
• wikiData: Q104981199