Sacidumlignan D

Details

• Internal ID: 843ed377-2fe1-4e7c-975d-e5bc3e68168d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: 4-[(3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
• InChI: InChI=1S/C22H28O7/c1-12-11-29-22(13(12)2,14-7-16(25-3)20(23)17(8-14)26-4)15-9-18(27-5)21(24)19(10-15)28-6/h7-10,12-13,23-24H,11H2,1-6H3/t12-,13+/m0/s1
• InChI Key: ZRYGIPVURQUFDX-QWHCGFSZSA-N
• Popularity: 8 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): 86.60 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 4-[(3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	+	0.7002	70.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7627	76.27%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8829	88.29%
OATP1B3 inhibitior	+	0.9089	90.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6471	64.71%
P-glycoprotein inhibitior	+	0.5784	57.84%
P-glycoprotein substrate	-	0.6709	67.09%
CYP3A4 substrate	-	0.5531	55.31%
CYP2C9 substrate	-	0.7433	74.33%
CYP2D6 substrate	+	0.3591	35.91%
CYP3A4 inhibition	-	0.6862	68.62%
CYP2C9 inhibition	+	0.5232	52.32%
CYP2C19 inhibition	-	0.5699	56.99%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.5226	52.26%
CYP2C8 inhibition	-	0.7026	70.26%
CYP inhibitory promiscuity	+	0.8020	80.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4971	49.71%
Eye corrosion	-	0.9902	99.02%
Eye irritation	+	0.7011	70.11%
Skin irritation	-	0.8339	83.39%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3816	38.16%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8471	84.71%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8126	81.26%
Acute Oral Toxicity (c)	III	0.6740	67.40%
Estrogen receptor binding	+	0.8997	89.97%
Androgen receptor binding	+	0.6298	62.98%
Thyroid receptor binding	+	0.8068	80.68%
Glucocorticoid receptor binding	+	0.8898	88.98%
Aromatase binding	+	0.7925	79.25%
PPAR gamma	+	0.7773	77.73%
Honey bee toxicity	-	0.8542	85.42%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5551	55.51%
Fish aquatic toxicity	+	0.9782	97.82%

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.72%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.84%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.87%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.71%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.49%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.48%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11200532
• LOTUS: LTS0147646
• wikiData: Q105382336