[(E)-5-[(1S,2S,4aS,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

Details

• Internal ID: b79c17e9-a5d1-4fc3-9b04-3f2254b82ce5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(E)-5-[(1S,2S,4aS,5S,8aR)-5-(acetyloxymethyl)-2,5,8a-trimethyl-2-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
• SMILES (Canonical): CC(=CCOC(=O)C)CCC1C2(CCCC(C2CCC1(C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)COC(=O)C)C
• SMILES (Isomeric): C/C(=C\COC(=O)C)/CC[C@H]1[C@@]2(CCC[C@]([C@H]2CC[C@]1(C)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)COC(=O)C)C
• InChI: InChI=1S/C38H58O14/c1-22(15-19-45-23(2)39)12-13-31-37(9)17-11-16-36(8,21-47-25(4)41)30(37)14-18-38(31,10)52-35-34(50-28(7)44)33(49-27(6)43)32(48-26(5)42)29(51-35)20-46-24(3)40/h15,29-35H,11-14,16-21H2,1-10H3/b22-15+/t29-,30+,31-,32-,33+,34-,35+,36+,37+,38-/m0/s1
• InChI Key: AOIJKFTVNBVRGF-VFDBEVHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₈O₁₄
• Molecular Weight: 738.90 g/mol
• Exact Mass: 738.38265652 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 5.00

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	96.58%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.31%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	93.91%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	93.02%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.24%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.92%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.62%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.24%	82.69%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.21%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.88%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.41%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.26%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.59%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.29%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.68%	89.05%
CHEMBL233	P35372	Mu opioid receptor	80.66%	97.93%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.13%	82.50%

Plants that contains it

• Hypericum beanii
• Solanecio mannii

Cross-Links

• PubChem: 163045401
• LOTUS: LTS0145443
• wikiData: Q105030124