sinularolide B

Details

• Internal ID: f4e0cb14-ca33-4ea4-beb1-6187e6a9883c
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,3S,5S,8E,12E,14R,15R)-14-hydroxy-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
• SMILES (Canonical): CC1=CCCC2(C(O2)CC3C(C(C(=CCC1)C)O)OC(=O)C3=C)CO
• SMILES (Isomeric): C/C/1=C\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@@H](/C(=C/CC1)/C)O)OC(=O)C3=C)CO
• InChI: InChI=1S/C20H28O5/c1-12-6-4-8-13(2)17(22)18-15(14(3)19(23)24-18)10-16-20(11-21,25-16)9-5-7-12/h7-8,15-18,21-22H,3-6,9-11H2,1-2H3/b12-7+,13-8+/t15-,16+,17-,18-,20+/m1/s1
• InChI Key: MULWDJOXRRXULO-HUUDZGMYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 79.30 Ų
• XlogP: 1.50

Synonyms

• CHEBI:66507
• Q27135112
• (1aS,4E,8E,10R,10aR,13aR,14aS)-10-hydroxy-1a-(hydroxymethyl)-5,9-dimethyl-13-methylidene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one

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	98.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.27%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.58%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.78%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.81%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.31%	86.33%
CHEMBL299	P17252	Protein kinase C alpha	84.66%	98.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.52%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.72%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.56%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.36%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.81%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.70%	100.00%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44583936
• LOTUS: LTS0032778
• wikiData: Q27135112