Lamiuamplexoside C

Details

• Internal ID: c37f637d-84b0-4ea8-bc8f-c96a235f40ed
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C[C@@H](CC/C=C(\C)/C(=O)O)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C16H28O8/c1-9(4-3-5-10(2)15(21)22)6-7-23-16-14(20)13(19)12(18)11(8-17)24-16/h5,9,11-14,16-20H,3-4,6-8H2,1-2H3,(H,21,22)/b10-5+/t9-,11+,12+,13-,14+,16+/m0/s1
• InChI Key: FOXBWGQSBSJEOT-YNEAZDFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₈
• Molecular Weight: 348.39 g/mol
• Exact Mass: 348.17841785 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6246	62.46%
Caco-2	-	0.7339	73.39%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8933	89.33%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8073	80.73%
P-glycoprotein inhibitior	-	0.8686	86.86%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	+	0.5485	54.85%
CYP2C9 substrate	-	0.5965	59.65%
CYP2D6 substrate	-	0.8990	89.90%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.9090	90.90%
CYP2C19 inhibition	-	0.8017	80.17%
CYP2D6 inhibition	-	0.8942	89.42%
CYP1A2 inhibition	-	0.8119	81.19%
CYP2C8 inhibition	-	0.9199	91.99%
CYP inhibitory promiscuity	-	0.9297	92.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7586	75.86%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9659	96.59%
Skin irritation	-	0.7774	77.74%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5250	52.50%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7042	70.42%
skin sensitisation	-	0.8730	87.30%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7211	72.11%
Acute Oral Toxicity (c)	III	0.5860	58.60%
Estrogen receptor binding	-	0.6654	66.54%
Androgen receptor binding	-	0.6367	63.67%
Thyroid receptor binding	+	0.6854	68.54%
Glucocorticoid receptor binding	-	0.5944	59.44%
Aromatase binding	-	0.6275	62.75%
PPAR gamma	+	0.5388	53.88%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	+	0.8990	89.90%

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	93.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.18%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	90.26%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.23%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.56%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.64%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	80.79%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.19%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

• Lamium amplexicaule

Cross-Links

• PubChem: 16755538
• LOTUS: LTS0113093
• wikiData: Q104999014