[(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] 3,4,5-trimethoxybenzoate

Details

• Internal ID: e0a72a95-efcc-4adc-9428-63bc3bbcea1c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] 3,4,5-trimethoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)O
• InChI: InChI=1S/C45H68O13/c1-22(2)11-14-31(48)23(3)36-33(20-30-29-13-12-27-19-28(47)15-16-44(27,6)37(29)32(49)21-45(30,36)7)57-43-41(56-25(5)46)40(38(50)24(4)55-43)58-42(51)26-17-34(52-8)39(54-10)35(18-26)53-9/h12,17-18,22-24,28-33,36-38,40-41,43,47-50H,11,13-16,19-21H2,1-10H3/t23-,24+,28+,29+,30+,31+,32-,33+,36+,37-,38+,40-,41-,43+,44+,45+/m1/s1
• InChI Key: ZTZXQSZVCACSSK-SYEMPAQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₆₈O₁₃
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.46599222 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 6.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.78%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.54%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.30%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	97.94%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.53%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.09%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	93.75%	89.50%
CHEMBL4302	P08183	P-glycoprotein 1	93.39%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.69%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.69%	95.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.03%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.71%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.96%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	88.58%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.58%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.30%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.10%	96.00%
CHEMBL204	P00734	Thrombin	86.95%	96.01%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.07%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.67%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.33%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.16%	89.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.14%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.47%	92.50%
CHEMBL5747	Q92793	CREB-binding protein	82.47%	95.12%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.49%	100.00%
CHEMBL5028	O14672	ADAM10	80.72%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.57%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.37%	98.05%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 101036739
• LOTUS: LTS0176921
• wikiData: Q105383420