hyacinthacine C3

Details

• Internal ID: 947167bb-360f-4878-b6c2-a5aeef7bd388
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: (1S,2R,3R,5S,7R,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol
• SMILES (Canonical): C1C(N2C(C(C(C2C1O)O)O)CO)CO
• SMILES (Isomeric): C1[C@H](N2[C@@H]([C@H]([C@H]([C@H]2[C@@H]1O)O)O)CO)CO
• InChI: InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6+,7+,8+,9-/m0/s1
• InChI Key: FKQQQROPNALGDM-ZLFMKPOPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₅
• Molecular Weight: 219.23 g/mol
• Exact Mass: 219.11067264 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: -2.30

Synonyms

• hyacinthacine C3
• BDBM50214379
• [(1S*,2R*,3R*,5S*,7R*,7a*R)-3,5-dihydroxymethyl-1,2,7-trihydroxypyrrolizidine]

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	96.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.00%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.06%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	90.74%	95.93%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.47%	96.03%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	85.59%	95.61%
CHEMBL230	P35354	Cyclooxygenase-2	82.35%	89.63%

Plants that contains it

• Ledebouria socialis
• Scilla sodalicia

Cross-Links

• PubChem: 16737238
• NPASS: NPC141156
• ChEMBL: CHEMBL226683
• LOTUS: LTS0188165
• wikiData: Q104996749