Tenulin

Details

• Internal ID: 9ba3978c-6ac2-4926-84a0-ae4d880eaf2e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
• IUPAC Name: (1R,2R,6R,7R,9S,12R,15R)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione
• SMILES (Canonical): CC1CC2C3C(C4(C1C=CC4=O)C)OC(C3(C(=O)O2)C)(C)O
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@H]3[C@H]([C@]4([C@H]1C=CC4=O)C)OC([C@@]3(C(=O)O2)C)(C)O
• InChI: InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9+,10+,12-,13-,15+,16+,17?/m1/s1
• InChI Key: CNIULSUYTFOEHN-MEBIVNBJSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.30

Synonyms

• NSC19942
• 55780-22-8
• 8O6QE3MHR3
• 19202-92-7
• CHEBI:9441
• CHEMBL490324
• (2aR,4aS,6R,6aR,9aR,9bR,9cR)-2-hydroxy-2,2a,6,9a-tetramethyl-2a,4a,5,6,6a,9a,9b,9c-octahydro-2H-1,4-dioxadicyclopenta(cd,f)azulene-3,9-dione
• NSC 19942
• (1R,2R,6R,7R,9S,12R,15R)-13-hydroxy-2,7,12,13-tetramethyl-10,14-dioxatetracyclo[7.5.1.02,6.012,15]pentadec-4-ene-3,11-dione
• 2H-1,4-Dioxadicyclopenta(cd,f)azulene-3,9-dione, 2a,4a,5,6,6a,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, (2aR,4aS,6R,6aR,9aR,9bR,9cR)-
• (2AR,4aS,6R,6aR,9aR,9bR,9cR)-2-hydroxy-2,2a,6,9a-tetramethyl-2a,4a,5,6,6a,9a,9b,9c-octahydro-2H-1,4-dioxadicyclopenta[cd,f]azulene-3,9-dione
• UNII-8O6QE3MHR3
• DTXSID60971161
• BDBM50250368
• HY-N10919
• NSC-19942
• NCI60_001654
• CS-0637568
• C09557
• Q27108396
• 2-hydroxy-2,2a,6,9a-tetramethyl-2a,4a,5,6,6a,9a,9b,9c-octahydro-2H-1,4-dioxadicyclopenta[cd,f]azulene-3,9-dione
• 2H-1,f]azulene-3,9-dione, 2a,4a,5,6,6a,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-
• 2H-1,f]azulene-3,9-dione, 2a,4a,5,6,6a,9a,9b,9c-octahydro-2-hydroxy-2,2a,6,9a-tetramethyl-, [2R-(2.alpha.,2a.alpha.,4a.alpha.,6.alpha.,6a.alpha.,9a.beta.,9b.alpha.,9c.alpha.)]-
• Ambros-2-en-12-oic acid, 6-beta,13-epoxy-8-alpha,13-dihydroxy-11-methyl-4-oxo-, gamma-lactone
• Ambros-2-en-12-oic acid, 6.beta.,13-epoxy-8.alpha.,13-dihydroxy-11-methyl-4-oxo-, .gamma.-lactone

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	91.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.18%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.75%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.04%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.45%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.82%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.65%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.36%	97.09%

Plants that contains it

• Helenium amarum
• Helenium donianum
• Helenium quadridentatum

Cross-Links

• PubChem: 227830
• LOTUS: LTS0168634
• wikiData: Q27108396