phyllaemblicin F

Details

• Internal ID: 1019db9b-9267-4e37-82fa-9e0c49bcdddb
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carbonyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
• SMILES (Canonical): CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OCC5C(C(C(C(O5)OC6C(C(C(OC6OC(=O)C7CC(C8(C(C7)OC9(C8=O)CC(C(CO9)C)OC(=O)C1=CC=CC=C1)O)O)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)C(=O)[C@]4([C@@H](C[C@@H](C[C@H]4O2)C(=O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6OC(=O)[C@H]7C[C@H]([C@]8([C@@H](C7)O[C@]9(C8=O)C[C@@H]([C@@H](CO9)C)OC(=O)C1=CC=CC=C1)O)O)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C54H66O27/c1-23-20-72-51(17-29(23)74-44(64)25-9-5-3-6-10-25)49(67)53(69)33(56)13-27(15-35(53)80-51)43(63)71-22-32-38(59)39(60)41(62)47(77-32)78-42-40(61)37(58)31(19-55)76-48(42)79-46(66)28-14-34(57)54(70)36(16-28)81-52(50(54)68)18-30(24(2)21-73-52)75-45(65)26-11-7-4-8-12-26/h3-12,23-24,27-42,47-48,55-62,69-70H,13-22H2,1-2H3/t23-,24-,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,47+,48+,51+,52+,53-,54-/m1/s1
• InChI Key: MTNPUJLMKDEZOP-AVGDTWJUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₆₆O₂₇
• Molecular Weight: 1147.10 g/mol
• Exact Mass: 1146.37914683 g/mol
• Topological Polar Surface Area (TPSA): 406.00 Ų
• XlogP: -1.70

Synonyms

• CHEMBL425214

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.06%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.21%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.75%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.51%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.94%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.09%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.72%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.32%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.24%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.13%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.65%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.76%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.23%	97.25%
CHEMBL5028	O14672	ADAM10	85.88%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.87%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.87%	99.23%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 45270495
• LOTUS: LTS0090296
• wikiData: Q105171790