Coprinacin B

Details

• Internal ID: 426b7e27-93c5-4446-998f-5762536adda9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(3S,5R,7R,10S,11S,13S,14R,16S,17R)-7,11-diacetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-16-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(C1C(CC2(C1(CC(C3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C)CO)C)O)C(CC=C(C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(C[C@@H](C3=C2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C)CO)C)O)[C@H](CC=C(C)C)OC(=O)C
• InChI: InChI=1S/C38H58O10/c1-20(2)12-13-27(45-22(4)40)21(3)32-26(44)17-37(11)34-28(46-23(5)41)16-30-35(8,9)31(48-25(7)43)14-15-36(30,10)33(34)29(47-24(6)42)18-38(32,37)19-39/h12,21,26-32,39,44H,13-19H2,1-11H3/t21-,26+,27+,28-,29+,30+,31+,32+,36+,37+,38+/m1/s1
• InChI Key: APSZJCDRKANCQP-QDDXXPMJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₀
• Molecular Weight: 674.90 g/mol
• Exact Mass: 674.40299804 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 4.90

Synonyms

• [(3S,5R,7R,10S,11S,13S,14R,16S,17R)-7,11-diacetyloxy-17-[(2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl]-16-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• ((3S,5R,7R,10S,11S,13S,14R,16S,17R)-7,11-diacetyloxy-17-((2S,3S)-3-acetyloxy-6-methylhept-5-en-2-yl)-16-hydroxy-13-(hydroxymethyl)-4,4,10,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-yl) acetate
• RefChem:127917
• CHEBI:225787

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.14%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.16%	85.14%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	89.97%	92.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.66%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.12%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.35%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.68%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.60%	91.24%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	87.44%	99.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.23%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.98%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.95%	95.50%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	85.61%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	85.52%	90.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.44%	89.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.74%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.39%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.31%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.70%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.85%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.12%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56964233
• LOTUS: LTS0224860
• wikiData: Q104916525