Annosquamosin B

Details

• Internal ID: b1c38565-deb3-4d64-8b33-9a48ff5add7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4S,5R,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-diol
• SMILES (Canonical): CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)O
• InChI: InChI=1S/C19H32O3/c1-16-7-3-8-17(2,21)14(16)6-9-18-10-13(4-5-15(16)18)19(22,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1
• InChI Key: NICDFCNOCPZHTJ-IVBNJOGPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.70

Synonyms

• (1S,4S,5R,9S,10R,13R,14S)-14-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5,14-diol
• CHEBI:173209

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	96.90%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.69%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.87%	96.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.41%	100.00%
CHEMBL240	Q12809	HERG	87.32%	89.76%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.78%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	84.69%	90.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.59%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.81%	95.93%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.27%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.20%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	81.95%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.80%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.79%	95.38%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	80.89%	88.81%
CHEMBL1937	Q92769	Histone deacetylase 2	80.56%	94.75%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	80.20%	95.42%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.16%	92.94%

Plants that contains it

• Annona squamosa

Cross-Links

• PubChem: 10518902
• LOTUS: LTS0090266
• wikiData: Q105179736