CID 102078638

Details

• Internal ID: 6ef0e51e-9e22-4734-9d51-869fa2b74541
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25S)-4,11,15-triacetyloxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
• SMILES (Canonical): CC1CC(=O)C2(C3C1C4(C(C3OC(=O)C2(C)O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5OC(=O)C)C)C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@]2([C@@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)[C@@]2(C)O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5OC(=O)C)C)C)C
• InChI: InChI=1S/C36H46O14/c1-12-10-19(41)35(8)24-21(12)34(7)22(28(24)50-32(43)36(35,9)44)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(42)27(20)45-13(2)37)11-18-26(49-18)30(33)47-15(4)39/h12,17-18,20-24,26-31,44H,10-11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24-,26+,27-,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
• InChI Key: RXQVUONAHNHYNF-UNCDGHTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₆O₁₄
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.28875614 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: 1.60

Synonyms

• [(1R,2S,3S,4R,6S,8S,10S,11R,12R,13S,14S,15R,16R,17S,18R,21S,22S,25S)-4,11,15-triacetyloxy-22-hydroxy-12,16,18,21,22-pentamethyl-5,20,23-trioxo-9,24-dioxaheptacyclo[15.7.1.02,16.03,13.06,12.08,10.021,25]pentacosan-14-yl] acetate
• 117803-96-0

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	97.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.07%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.26%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.34%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	90.67%	91.19%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	87.99%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.53%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.98%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	85.26%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.14%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.57%	96.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.25%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.21%	92.94%
CHEMBL299	P17252	Protein kinase C alpha	80.08%	98.03%

Plants that contains it

• Tacca plantaginea

Cross-Links

• PubChem: 102078638
• LOTUS: LTS0085722
• wikiData: Q105247244