CID 154496882

Details

• Internal ID: de40fe36-5e6a-4119-bda0-d76bacaedd04
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• SMILES (Canonical): CC1C(C(=O)C2C(CCCC2(C13CCC4(O3)CC(OC4)O)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1[C@H](C(=O)[C@H]2[C@@]([C@]13CC[C@@]4(O3)C[C@H](OC4)O)(CCCC2(C)C)C)O
• InChI: InChI=1S/C20H32O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12-14,16,21-22H,5-11H2,1-4H3/t12-,13+,14-,16-,18+,19-,20+/m1/s1
• InChI Key: SDWMGUVLMJYDMR-CRFTYCKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.60

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	96.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.87%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.44%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.27%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.23%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%

Plants that contains it

• Leonurus japonicus
• Otostegia fruticosa
• Rydingia integrifolia

Cross-Links

• PubChem: 154496882
• LOTUS: LTS0149521
• wikiData: Q105250899