Ligurobustoside A

Details

• Internal ID: 8e3ca81b-152a-4e3b-8f39-7614171e6f7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC=C(C)CCC=C(C)C)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC/C=C(\C)/CCC=C(C)C)CO)O)O)O)O
• InChI: InChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-19(28)20(16(25)14(10-23)31-21)32-22-18(27)17(26)15(24)13(4)30-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8+/t13-,14+,15-,16+,17+,18+,19+,20-,21+,22-/m0/s1
• InChI Key: SLALVIKCRMJJBY-YMFNIGFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₁₀
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.24649740 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6844	68.44%
Caco-2	-	0.8165	81.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8533	85.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.8282	82.82%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8198	81.98%
P-glycoprotein inhibitior	-	0.7684	76.84%
P-glycoprotein substrate	-	0.8494	84.94%
CYP3A4 substrate	+	0.5866	58.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.8589	85.89%
CYP2C19 inhibition	-	0.8270	82.70%
CYP2D6 inhibition	-	0.9081	90.81%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	-	0.7391	73.91%
CYP inhibitory promiscuity	-	0.9166	91.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7043	70.43%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9648	96.48%
Skin irritation	-	0.7706	77.06%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6831	68.31%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8591	85.91%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6227	62.27%
Acute Oral Toxicity (c)	III	0.6755	67.55%
Estrogen receptor binding	-	0.5525	55.25%
Androgen receptor binding	-	0.6234	62.34%
Thyroid receptor binding	+	0.5215	52.15%
Glucocorticoid receptor binding	-	0.5625	56.25%
Aromatase binding	+	0.6528	65.28%
PPAR gamma	+	0.6033	60.33%
Honey bee toxicity	-	0.6974	69.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9275	92.75%

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	96.46%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.32%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.58%	97.36%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.29%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.72%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.54%	99.17%
CHEMBL3589	P55263	Adenosine kinase	84.26%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.99%	91.24%
CHEMBL2581	P07339	Cathepsin D	81.62%	98.95%

Plants that contains it

• Ligustrum robustum

Cross-Links

• PubChem: 102316893
• LOTUS: LTS0038506
• wikiData: Q105255162