2-[(4-Hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 663651d4-5e53-4c87-b00f-1c77d42e366c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C1=CC2C(CC1)(C(CCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)C
• SMILES (Isomeric): CC(C)C1=CC2C(CC1)(C(CCC2(C)O)OC3C(C(C(C(O3)CO)O)O)O)C
• InChI: InChI=1S/C21H36O7/c1-11(2)12-5-7-20(3)14(9-12)21(4,26)8-6-15(20)28-19-18(25)17(24)16(23)13(10-22)27-19/h9,11,13-19,22-26H,5-8,10H2,1-4H3
• InChI Key: JZFDSQNXEBILJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₇
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.24610348 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7774	77.74%
Caco-2	-	0.7371	73.71%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7586	75.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8777	87.77%
OATP1B3 inhibitior	-	0.2375	23.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	-	0.9214	92.14%
P-glycoprotein inhibitior	-	0.7729	77.29%
P-glycoprotein substrate	-	0.9015	90.15%
CYP3A4 substrate	+	0.6240	62.40%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8406	84.06%
CYP3A4 inhibition	-	0.8397	83.97%
CYP2C9 inhibition	-	0.8101	81.01%
CYP2C19 inhibition	-	0.8398	83.98%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.7856	78.56%
CYP2C8 inhibition	-	0.7098	70.98%
CYP inhibitory promiscuity	-	0.9194	91.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7314	73.14%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9692	96.92%
Skin irritation	-	0.6174	61.74%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6624	66.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5611	56.11%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7711	77.11%
skin sensitisation	-	0.8810	88.10%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6802	68.02%
Acute Oral Toxicity (c)	III	0.6520	65.20%
Estrogen receptor binding	+	0.5607	56.07%
Androgen receptor binding	-	0.5250	52.50%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	+	0.6272	62.72%
Aromatase binding	+	0.6690	66.90%
PPAR gamma	+	0.5556	55.56%
Honey bee toxicity	-	0.7836	78.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9375	93.75%

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.13%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.08%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	91.13%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.04%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.87%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.76%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.97%	100.00%

Plants that contains it

• Aster koraiensis

Cross-Links

• PubChem: 162990708
• LOTUS: LTS0206041
• wikiData: Q105137366