Acetylintermedine

Details

• Internal ID: 2c21e922-8bb4-449a-935c-384086ae01d9
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)O
• SMILES (Isomeric): C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O
• InChI: InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1
• InChI Key: RKDOFSJTBIDAHX-CYHLAULCSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₇NO₆
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.18383758 g/mol
• Topological Polar Surface Area (TPSA): 96.30 Ų
• XlogP: 0.10

Synonyms

• Acetylintermedine
• 74243-01-9
• [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
• CHEBI:80702
• DTXSID201019870
• 7-O-Acetylintermedine , HPLC Grade
• MFCD31631254
• AKOS040758324
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (1R-(1alpha,7(2S*,3R*),7abeta))-
• 1ST167134
• HY-127011
• CS-0091352
• Q27149735
• ((1R,7aR)-1-acetoxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2S,3R)-2,3-dihydroxy-2-isopropylbutanoate
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aR)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)-

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	99.41%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.54%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.90%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.50%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.84%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.92%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.75%	97.09%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.47%	94.97%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.13%	100.00%

Plants that contains it

• Amsinckia carinata
• Echium pininana
• Lappula squarrosa
• Oreocarya flava
• Praxelis clematidea
• Pulmonaria obscura
• Symphytum officinale

Cross-Links

• PubChem: 3035235
• LOTUS: LTS0189828
• wikiData: Q27149735