Sydowiol D

Details

• Internal ID: 156c469a-f2cc-42b0-8b6c-aa5017f9b132
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-[3-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-5-methylphenoxy]-5-methylbenzene-1,3-diol
• SMILES (Canonical): CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)OC3=CC(=CC(=C3O)O)C)C)O
• SMILES (Isomeric): CC1=CC(=C(C(=C1)O)OC2=CC(=CC(=C2O)OC3=CC(=CC(=C3O)O)C)C)O
• InChI: InChI=1S/C21H20O7/c1-10-5-14(23)21(15(24)6-10)28-18-9-12(3)8-17(20(18)26)27-16-7-11(2)4-13(22)19(16)25/h4-9,22-26H,1-3H3
• InChI Key: DGNUPSSKGZQZAI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₇
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.12090297 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• CHEMBL4098463

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9271	92.71%
Caco-2	-	0.5357	53.57%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7467	74.67%
OATP2B1 inhibitior	-	0.5616	56.16%
OATP1B1 inhibitior	+	0.8928	89.28%
OATP1B3 inhibitior	+	0.9079	90.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6043	60.43%
P-glycoprotein inhibitior	-	0.5415	54.15%
P-glycoprotein substrate	-	0.9814	98.14%
CYP3A4 substrate	-	0.6453	64.53%
CYP2C9 substrate	-	0.7613	76.13%
CYP2D6 substrate	-	0.7139	71.39%
CYP3A4 inhibition	-	0.6705	67.05%
CYP2C9 inhibition	-	0.8062	80.62%
CYP2C19 inhibition	-	0.8474	84.74%
CYP2D6 inhibition	-	0.8920	89.20%
CYP1A2 inhibition	+	0.7987	79.87%
CYP2C8 inhibition	-	0.6951	69.51%
CYP inhibitory promiscuity	+	0.5948	59.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6142	61.42%
Eye corrosion	-	0.9712	97.12%
Eye irritation	+	0.6037	60.37%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.7414	74.14%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6470	64.70%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5050	50.50%
skin sensitisation	-	0.5452	54.52%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6544	65.44%
Acute Oral Toxicity (c)	III	0.8508	85.08%
Estrogen receptor binding	+	0.8651	86.51%
Androgen receptor binding	+	0.6450	64.50%
Thyroid receptor binding	+	0.7379	73.79%
Glucocorticoid receptor binding	+	0.7576	75.76%
Aromatase binding	+	0.6635	66.35%
PPAR gamma	+	0.7687	76.87%
Honey bee toxicity	-	0.9527	95.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6850	68.50%
Fish aquatic toxicity	+	0.9756	97.56%

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	95.09%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.33%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.99%	94.00%
CHEMBL3194	P02766	Transthyretin	86.67%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.91%	97.21%
CHEMBL1951	P21397	Monoamine oxidase A	82.49%	91.49%
CHEMBL4208	P20618	Proteasome component C5	81.74%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.41%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.11%	96.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.09%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.05%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137661595
• LOTUS: LTS0116155
• wikiData: Q77386497