2-(Hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 6cc25632-ea4e-448b-902d-9aa4217b9ad5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): CC(C)(C1CCC(=CC1)COC2C(C(C(C(O2)CO)O)O)O)O
• InChI: InChI=1S/C16H28O7/c1-16(2,21)10-5-3-9(4-6-10)8-22-15-14(20)13(19)12(18)11(7-17)23-15/h3,10-15,17-21H,4-8H2,1-2H3
• InChI Key: BCTBHOXCGJDKFZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₇
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6398	63.98%
Caco-2	-	0.7772	77.72%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8862	88.62%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8903	89.03%
OATP1B3 inhibitior	+	0.8635	86.35%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5819	58.19%
BSEP inhibitior	-	0.9204	92.04%
P-glycoprotein inhibitior	-	0.8744	87.44%
P-glycoprotein substrate	-	0.9011	90.11%
CYP3A4 substrate	+	0.5463	54.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8517	85.17%
CYP3A4 inhibition	-	0.9731	97.31%
CYP2C9 inhibition	-	0.8319	83.19%
CYP2C19 inhibition	-	0.8408	84.08%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.8592	85.92%
CYP2C8 inhibition	+	0.4435	44.35%
CYP inhibitory promiscuity	-	0.8869	88.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7227	72.27%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9841	98.41%
Skin irritation	-	0.7779	77.79%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5114	51.14%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.8337	83.37%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6061	60.61%
Acute Oral Toxicity (c)	III	0.6208	62.08%
Estrogen receptor binding	-	0.5190	51.90%
Androgen receptor binding	-	0.6640	66.40%
Thyroid receptor binding	-	0.5202	52.02%
Glucocorticoid receptor binding	-	0.5736	57.36%
Aromatase binding	-	0.6200	62.00%
PPAR gamma	+	0.6031	60.31%
Honey bee toxicity	-	0.8688	86.88%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8827	88.27%

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	97.44%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.44%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	88.95%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.59%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.16%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.58%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.36%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.34%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.42%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.31%	94.00%

Plants that contains it

• Sedum sarmentosum

Cross-Links

• PubChem: 85152517
• LOTUS: LTS0249098
• wikiData: Q104923632