Taxumairin

Details

• Internal ID: 1b10fadf-30c3-4c47-9a57-6031861585d3
• Taxonomy: Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
• IUPAC Name: 4-[(2R,3S,4S,5R)-4-(ethoxymethyl)-5-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
• SMILES (Canonical): CCOCC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)CO
• SMILES (Isomeric): CCOC[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)CO
• InChI: InChI=1S/C22H28O7/c1-4-28-12-16-15(11-23)21(13-5-7-17(24)19(9-13)26-2)29-22(16)14-6-8-18(25)20(10-14)27-3/h5-10,15-16,21-25H,4,11-12H2,1-3H3/t15-,16-,21+,22+/m1/s1
• InChI Key: DJKLFFJERLVTND-DJDZNOHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₇
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.18350323 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9650	96.50%
Caco-2	+	0.5763	57.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7914	79.14%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7122	71.22%
P-glycoprotein inhibitior	+	0.6719	67.19%
P-glycoprotein substrate	-	0.9355	93.55%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7717	77.17%
CYP2D6 substrate	-	0.6817	68.17%
CYP3A4 inhibition	+	0.6403	64.03%
CYP2C9 inhibition	+	0.6321	63.21%
CYP2C19 inhibition	+	0.6790	67.90%
CYP2D6 inhibition	-	0.8644	86.44%
CYP1A2 inhibition	-	0.5741	57.41%
CYP2C8 inhibition	-	0.5641	56.41%
CYP inhibitory promiscuity	+	0.9141	91.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Non-required	0.5640	56.40%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.8172	81.72%
Skin corrosion	-	0.9565	95.65%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7421	74.21%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8467	84.67%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7052	70.52%
Acute Oral Toxicity (c)	III	0.6287	62.87%
Estrogen receptor binding	+	0.6982	69.82%
Androgen receptor binding	+	0.7280	72.80%
Thyroid receptor binding	+	0.6706	67.06%
Glucocorticoid receptor binding	+	0.6500	65.00%
Aromatase binding	-	0.5750	57.50%
PPAR gamma	-	0.6074	60.74%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9587	95.87%

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.04%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.57%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	86.36%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.79%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.54%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.27%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.97%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.84%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.73%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

• Achyranthes aspera var. indica
• Achyrocline tomentosa
• Alhagi maurorum
• Allium angulosum
• Anemonella thalictroides
• Erythrophleum chlorostachys
• Goniothalamus dolichocarpus
• Guettarda platypoda
• Helicia nilagirica
• Lessingianthus brevifolius
• Lobelia inflata
• Phaleria macrocarpa
• Pistacia chinensis
• Pulicaria insignis
• Shirakiopsis indica
• Taxus mairei
• Tecomella undulata

Cross-Links

• PubChem: 101936591
• NPASS: NPC92793
• LOTUS: LTS0173227
• wikiData: Q104982347