2-(Hydroxymethyl)-6-[2-(1-phenylpropan-2-yloxy)-5-propylphenoxy]oxane-3,4,5-triol

Details

• Internal ID: 3bfa7f85-7515-4d7f-9b7e-d761e11b05e2
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[2-(1-phenylpropan-2-yloxy)-5-propylphenoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C24H32O7/c1-3-7-16-10-11-18(29-15(2)12-17-8-5-4-6-9-17)19(13-16)30-24-23(28)22(27)21(26)20(14-25)31-24/h4-6,8-11,13,15,20-28H,3,7,12,14H2,1-2H3
• InChI Key: ZKVRSNBRTIQMBB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₇
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21480336 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6673	66.73%
Caco-2	-	0.7817	78.17%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7904	79.04%
OATP2B1 inhibitior	-	0.7136	71.36%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8421	84.21%
P-glycoprotein inhibitior	-	0.4814	48.14%
P-glycoprotein substrate	-	0.5830	58.30%
CYP3A4 substrate	+	0.5684	56.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.7746	77.46%
CYP2C9 inhibition	-	0.5635	56.35%
CYP2C19 inhibition	-	0.7353	73.53%
CYP2D6 inhibition	-	0.9104	91.04%
CYP1A2 inhibition	-	0.6659	66.59%
CYP2C8 inhibition	+	0.5765	57.65%
CYP inhibitory promiscuity	-	0.6423	64.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7201	72.01%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9560	95.60%
Skin irritation	-	0.8356	83.56%
Skin corrosion	-	0.9439	94.39%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6474	64.74%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8568	85.68%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7387	73.87%
Acute Oral Toxicity (c)	III	0.7792	77.92%
Estrogen receptor binding	+	0.6042	60.42%
Androgen receptor binding	+	0.5337	53.37%
Thyroid receptor binding	-	0.5066	50.66%
Glucocorticoid receptor binding	-	0.5330	53.30%
Aromatase binding	-	0.5346	53.46%
PPAR gamma	+	0.7573	75.73%
Honey bee toxicity	-	0.8439	84.39%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.8713	87.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.73%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.75%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	87.44%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.39%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.20%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.18%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.99%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.13%	92.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.00%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.69%	95.56%

Plants that contains it

• Breynia rostrata

Cross-Links

• PubChem: 163008340
• LOTUS: LTS0129461
• wikiData: Q105378770