(3S,7R,9Z,11R)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione

Details

• Internal ID: 47930645-a4e0-49eb-bfe9-1079389e623a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (3S,7R,9Z,11R)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
• SMILES (Canonical): CC1=CCC2C(CC3=CCC1OC3=O)OC(=O)C2=C
• SMILES (Isomeric): C/C/1=C/C[C@H]2[C@H](CC3=CC[C@H]1OC3=O)OC(=O)C2=C
• InChI: InChI=1S/C15H16O4/c1-8-3-5-11-9(2)14(16)19-13(11)7-10-4-6-12(8)18-15(10)17/h3-4,11-13H,2,5-7H2,1H3/b8-3-/t11-,12-,13+/m1/s1
• InChI Key: AESSLYMIMCLSHB-ULJVPSPFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.00

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.68%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.87%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%

Plants that contains it

• Pertya glabrescens

Cross-Links

• PubChem: 101643019
• LOTUS: LTS0046682
• wikiData: Q104910538