Microcephalin

Details

• Internal ID: 86da72b1-c4fb-42f3-88d3-4f3b2447b0e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3aR,4aR,5R,8S,8aR,9aR)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC1(CCC(C2(C1CC3C(C2)OC(=O)C3=C)C)O)O
• SMILES (Isomeric): C[C@]1(CC[C@@H]([C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C)O)O
• InChI: InChI=1S/C15H22O4/c1-8-9-6-11-14(2,7-10(9)19-13(8)17)12(16)4-5-15(11,3)18/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15-/m1/s1
• InChI Key: PHYFACKULSRHQU-OYFKMHTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40

Synonyms

• Microcephalin
• NSC85245
• (3ar,4ar,5r,8s,8ar,9ar)-5,8-dihydroxy-5,8a-dimethyl-3-methylidenedecahydronaphtho[2,3-b]furan-2(3h)-one
• CHEMBL1976740
• DTXSID00292746
• NSC-85245
• NCI60_041875

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	93.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.10%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.34%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.19%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.01%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.30%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.87%	93.03%
CHEMBL259	P32245	Melanocortin receptor 4	80.04%	95.38%

Plants that contains it

• Iva axillaris

Cross-Links

• PubChem: 257281
• LOTUS: LTS0129918
• wikiData: Q82031176