11-Hydroxy-3,14-dimethyl-9-methylidene-6-prop-1-en-2-yl-13-oxatetracyclo[9.4.0.01,14.05,10]pentadec-3-ene-2,12-dione

Details

• Internal ID: 4b738a3e-e4f8-47ac-8d26-2407446543c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 11-hydroxy-3,14-dimethyl-9-methylidene-6-prop-1-en-2-yl-13-oxatetracyclo[9.4.0.01,14.05,10]pentadec-3-ene-2,12-dione
• SMILES (Canonical): CC1=CC2C(CCC(=C)C2C3(C(=O)OC4(C3(C4)C1=O)C)O)C(=C)C
• SMILES (Isomeric): CC1=CC2C(CCC(=C)C2C3(C(=O)OC4(C3(C4)C1=O)C)O)C(=C)C
• InChI: InChI=1S/C20H24O4/c1-10(2)13-7-6-11(3)15-14(13)8-12(4)16(21)19-9-18(19,5)24-17(22)20(15,19)23/h8,13-15,23H,1,3,6-7,9H2,2,4-5H3
• InChI Key: VGBQQGAEMBZMIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.40

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
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.52%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.22%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.54%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.78%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.62%	96.43%
CHEMBL4530	P00488	Coagulation factor XIII	81.22%	96.00%

Plants that contains it

• Joannesia princeps

Cross-Links

• PubChem: 163101091
• LOTUS: LTS0091368
• wikiData: Q105285704