Byzantionoside A

Details

• Internal ID: fffbbdcc-b941-4b01-b410-e476f9a9e45f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (E)-4-[(1R,4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-yl]but-3-en-2-one
• SMILES (Canonical): CC1=CC(CC(C1C=CC(=O)C)(C)C)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC1=C[C@@H](CC([C@H]1/C=C/C(=O)C)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,12-18,20,22-24H,8-9H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18+/m0/s1
• InChI Key: DSYFGNYNOFNAON-BHRLKQCISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₇
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.19915329 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.31
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• CHEMBL2392396

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5080	50.80%
Caco-2	-	0.7143	71.43%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8414	84.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8758	87.58%
OATP1B3 inhibitior	+	0.8949	89.49%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9087	90.87%
P-glycoprotein inhibitior	-	0.7992	79.92%
P-glycoprotein substrate	-	0.8707	87.07%
CYP3A4 substrate	+	0.6181	61.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8875	88.75%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.8087	80.87%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	-	0.8129	81.29%
CYP2C8 inhibition	-	0.7113	71.13%
CYP inhibitory promiscuity	-	0.7509	75.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9806	98.06%
Skin irritation	-	0.7989	79.89%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5973	59.73%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7957	79.57%
skin sensitisation	-	0.7758	77.58%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5126	51.26%
Acute Oral Toxicity (c)	III	0.7159	71.59%
Estrogen receptor binding	-	0.5321	53.21%
Androgen receptor binding	-	0.5733	57.33%
Thyroid receptor binding	+	0.5716	57.16%
Glucocorticoid receptor binding	+	0.5821	58.21%
Aromatase binding	+	0.5653	56.53%
PPAR gamma	-	0.4902	49.02%
Honey bee toxicity	-	0.8075	80.75%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.8263	82.63%

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	98.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.26%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.26%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.27%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.50%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.55%	91.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.18%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.32%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.24%	97.25%

Plants that contains it

• Nelumbo nucifera
• Stachys byzantina

Cross-Links

• PubChem: 73345910
• NPASS: NPC121861
• LOTUS: LTS0102245
• wikiData: Q104988111