Carabrolactone A

Details

• Internal ID: 4f780745-04d3-4680-83e8-0b61d2ba12ad
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,3R,5R,6S,8R,10R,12R,15S)-6-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one
• SMILES (Canonical): CC1C2CC3C(O3)(C(CC4C(O4)(CC2OC1=O)C)O)C
• SMILES (Isomeric): C[C@H]1[C@H]2C[C@@H]3[C@](O3)([C@H](C[C@@H]4[C@](O4)(C[C@H]2OC1=O)C)O)C
• InChI: InChI=1S/C15H22O5/c1-7-8-4-12-15(3,20-12)10(16)5-11-14(2,19-11)6-9(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8+,9+,10-,11+,12+,14+,15+/m0/s1
• InChI Key: CFCZKBUBOFFSDG-GQBBDEPQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 0.80

Synonyms

• CHEMBL1644110

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.20%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.03%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.02%	97.25%

Plants that contains it

• Carpesium faberi

Cross-Links

• PubChem: 53316630
• LOTUS: LTS0057916
• wikiData: Q104956371