Tagalsin B

Details

• Internal ID: cfd20173-1f0a-4cfb-8a96-112db33d6025
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-3-hydroxy-4b,7,10a-trimethylspiro[5,6,8,8a,9,10-hexahydro-4aH-phenanthrene-1,2'-oxirane]-2-one
• SMILES (Canonical): CC1(CCC2(C(C1)CCC3(C2C=C(C(=O)C34CO4)O)C)C)C=C
• SMILES (Isomeric): C[C@@]1(CC[C@]2([C@H](C1)CC[C@]3([C@@H]2C=C(C(=O)[C@]34CO4)O)C)C)C=C
• InChI: InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20+/m0/s1
• InChI Key: XJFGTYYCVFPPMQ-RDCAMWFPSA-N
• Popularity: 1 reference 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): 49.80 Ų
• XlogP: 4.80

Synonyms

• CHEMBL2272138

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	98.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.49%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.27%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	85.74%	95.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.17%	93.40%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.74%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.13%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.43%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.97%	92.94%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 11659687
• LOTUS: LTS0137754
• wikiData: Q105328913