Crassumolide B

Details

• Internal ID: 2eec565f-4a7b-41c7-96be-8553b9fe0f87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides
• IUPAC Name: (3aS,6E,10Z,14E,15aS)-10-(hydroxymethyl)-6,14-dimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
• InChI: InChI=1S/C20H28O3/c1-14-6-4-8-17(13-21)9-5-7-15(2)12-19-18(11-10-14)16(3)20(22)23-19/h6,9,12,18-19,21H,3-5,7-8,10-11,13H2,1-2H3/b14-6+,15-12+,17-9-/t18-,19-/m0/s1
• InChI Key: ZMVCRUREHOFWFQ-QXRWMXRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.10

Synonyms

• CHEMBL573105

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.71%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.04%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.91%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.45%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.08%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25156697
• LOTUS: LTS0066171
• wikiData: Q105379745