[6-[2-[[10-Formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate

Details

• Internal ID: bdb59e4d-eb24-45d7-8925-13bce425a4f7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [6-[2-[[10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
• SMILES (Canonical): CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)C=O)O)C=C(C)C
• SMILES (Isomeric): CC1C(C(OC2C1C3(CCC4C(C3C2)CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)OC(=O)C8=CC=C(C=C8)O)O)O)C)C=O)O)C=C(C)C
• InChI: InChI=1S/C46H64O15/c1-21(2)16-29-22(3)34-32(58-42(29)55)18-31-28-11-8-25-17-27(12-14-45(25,5)30(28)13-15-46(31,34)20-48)57-44-40(36(51)35(50)33(19-47)59-44)61-43-38(53)37(52)39(23(4)56-43)60-41(54)24-6-9-26(49)10-7-24/h6-10,16,20,22-23,27-40,42-44,47,49-53,55H,11-15,17-19H2,1-5H3
• InChI Key: DBISGXLGRVQZTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₄O₁₅
• Molecular Weight: 857.00 g/mol
• Exact Mass: 856.42452133 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 3.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.34%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.68%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.48%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	94.78%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.16%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.24%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	91.14%	85.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.31%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.05%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	88.76%	98.35%
CHEMBL340	P08684	Cytochrome P450 3A4	88.45%	91.19%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.10%	94.97%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.02%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.46%	92.94%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.88%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.23%	91.07%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.69%	97.53%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.44%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.98%	97.79%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.95%	94.23%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 73092623
• LOTUS: LTS0202284
• wikiData: Q104974432