(1S,5S,8R,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid

Details

• Internal ID: a94baea0-e08b-4bac-a827-c62983ea1be2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1S,5S,8R,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-2-ene-9-carboxylic acid
• SMILES (Canonical): CC12CCCC3(C1C(C45C3=CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O
• SMILES (Isomeric): C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45C3=CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O
• InChI: InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h4,12-13,23H,1,3,5-9H2,2H3,(H,20,21)/t12-,13-,16-,17+,18+,19-/m1/s1
• InChI Key: JDTGEUGLBVXCEZ-HWEKDVCVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₅
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.14672380 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.50%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.71%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.12%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.65%	91.19%
CHEMBL4208	P20618	Proteasome component C5	81.12%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.45%	93.04%

Plants that contains it

• Lygodium circinatum

Cross-Links

• PubChem: 163104537
• LOTUS: LTS0062179
• wikiData: Q105125736