(2R,3S,4S)-1,6-bis(3,4-dimethoxyphenyl)-3,4-dimethylhexan-2-ol

Details

• Internal ID: 416b7b68-ee6e-4a31-a417-0dd369778eed
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (2R,3S,4S)-1,6-bis(3,4-dimethoxyphenyl)-3,4-dimethylhexan-2-ol
• InChI: InChI=1S/C24H34O5/c1-16(7-8-18-9-11-21(26-3)23(14-18)28-5)17(2)20(25)13-19-10-12-22(27-4)24(15-19)29-6/h9-12,14-17,20,25H,7-8,13H2,1-6H3/t16-,17-,20+/m0/s1
• InChI Key: MXBCUUKBWQLFOZ-ABSDTBQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.8227	82.27%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8342	83.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.8910	89.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9610	96.10%
P-glycoprotein inhibitior	+	0.7272	72.72%
P-glycoprotein substrate	+	0.6382	63.82%
CYP3A4 substrate	-	0.5238	52.38%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.4792	47.92%
CYP3A4 inhibition	-	0.8320	83.20%
CYP2C9 inhibition	-	0.8547	85.47%
CYP2C19 inhibition	-	0.5862	58.62%
CYP2D6 inhibition	-	0.8484	84.84%
CYP1A2 inhibition	-	0.5309	53.09%
CYP2C8 inhibition	-	0.5962	59.62%
CYP inhibitory promiscuity	-	0.7434	74.34%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.7314	73.14%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9287	92.87%
Skin irritation	-	0.6436	64.36%
Skin corrosion	-	0.8947	89.47%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9209	92.09%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8483	84.83%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.5024	50.24%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8670	86.70%
Acute Oral Toxicity (c)	III	0.5912	59.12%
Estrogen receptor binding	+	0.7682	76.82%
Androgen receptor binding	+	0.6918	69.18%
Thyroid receptor binding	+	0.6832	68.32%
Glucocorticoid receptor binding	+	0.7361	73.61%
Aromatase binding	+	0.6901	69.01%
PPAR gamma	+	0.6105	61.05%
Honey bee toxicity	-	0.9024	90.24%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9705	97.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	94.39%	90.20%
CHEMBL2535	P11166	Glucose transporter	92.16%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.45%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.87%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.30%	95.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.70%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.42%	95.17%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.61%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.11%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.57%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.46%	95.89%

Plants that contains it

• Virola peruviana

Cross-Links

• PubChem: 163055512
• LOTUS: LTS0150682
• wikiData: Q105173959