methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,7R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate

Details

• Internal ID: 3e877f63-a8de-48d2-9248-1a73107cb297
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: methyl (3S)-3-acetyloxy-3-[(1R,2S,3R,5R,6R,7R,8S,10S,11S,14S)-3,8-diacetyloxy-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-13-oxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
• SMILES (Canonical): CC(=O)OC1CC(C(C2C1(C34C(O3)C(=O)OC(C4(CC2OC(=O)C)C)C5=COC=C5)C)(C)C(CC(=O)OC)OC(=O)C)C(C)(C)O
• SMILES (Isomeric): CC(=O)O[C@@H]1C[C@H]([C@]([C@@H]2[C@@]1([C@]34[C@H](O3)C(=O)O[C@H]([C@@]4(C[C@@H]2OC(=O)C)C)C5=COC=C5)C)(C)[C@H](CC(=O)OC)OC(=O)C)C(C)(C)O
• InChI: InChI=1S/C33H44O13/c1-16(34)42-20-14-30(6)26(19-10-11-41-15-19)45-28(38)27-33(30,46-27)32(8)23(44-18(3)36)12-21(29(4,5)39)31(7,25(20)32)22(43-17(2)35)13-24(37)40-9/h10-11,15,20-23,25-27,39H,12-14H2,1-9H3/t20-,21-,22-,23+,25+,26-,27+,30-,31+,32+,33+/m0/s1
• InChI Key: RSIYXEAXVGYFPE-WOEAOWLDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₁₃
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.27819145 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 2.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.40%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.07%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	97.66%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.02%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.22%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.05%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	88.99%	97.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.58%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.92%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	84.38%	94.73%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.60%	92.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.31%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.54%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.05%	99.23%

Plants that contains it

• Cedrela odorata

Cross-Links

• PubChem: 24882560
• LOTUS: LTS0212290
• wikiData: Q105244697