Spicatanol

Details

• Internal ID: 5019d04c-62a7-4adb-9f31-cecf651447e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (2R)-3-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C1C=CC3=CC(=O)OC3O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=CC(=O)O[C@H]3O)(CCCC2(C)C)C
• InChI: InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,17-18,23H,5,8-9H2,1-4H3/b7-6+/t14-,17-,18+,20+/m0/s1
• InChI Key: KJASBNIUXGTDRP-GDJISRORSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.10

Synonyms

• CHEMBL467675

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	96.08%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.88%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.17%	86.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.11%	94.75%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.33%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.76%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.05%	97.09%

Plants that contains it

• Hedychium spicatum

Cross-Links

• PubChem: 42630816
• NPASS: NPC242069
• ChEMBL: CHEMBL467675
• LOTUS: LTS0228057
• wikiData: Q105141759