Strongylophorine-3

Details

• Internal ID: 656c046d-48c9-48dc-9b5c-96dcb6475220
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (1R,2S,11S,14R,15R,19S,20R)-6-hydroxy-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-19-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC3(C2CCC4(C3CC5=C(O4)C=CC(=C5)O)C)C)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@]([C@@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC5=C(O4)C=CC(=C5)O)C)C)(C)C(=O)O
• InChI: InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29)/t19-,20-,21+,23-,24-,25+,26+/m1/s1
• InChI Key: SSYYQRHNVQFDDJ-OTUFAOMXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₄
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.26135963 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.30

Synonyms

• Strongylophorin-3
• CHEMBL466374
• BDBM50115388
• 70214-93-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	9000 nM	IC50	PMID: 26253631

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.17%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.78%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	87.72%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.94%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.47%	85.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.81%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.22%	97.09%

Plants that contains it

• Stephania pierrei

Cross-Links

• PubChem: 14564364
• NPASS: NPC79372
• ChEMBL: CHEMBL466374
• LOTUS: LTS0271259
• wikiData: Q105260040