Seimatopolide B

Details

• Internal ID: 73594833-3eb2-4e5f-a544-fe76c72f138d
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (2S,5S,6E,8R)-5,8-dihydroxy-2-nonyl-2,3,4,5,8,9-hexahydrooxecin-10-one
• InChI: InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-17-13-12-15(19)10-11-16(20)14-18(21)22-17/h10-11,15-17,19-20H,2-9,12-14H2,1H3/b11-10+/t15-,16+,17+/m1/s1
• InChI Key: XPIVIEHYRXZHSQ-SRXSTOJXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.30

Synonyms

• CHEMBL2036278
• DTXSID101141656
• BDBM50384910
• (4R,5E,7S,10S)-3,4,7,8,9,10-Hexahydro-4,7-dihydroxy-10-nonyl-2H-oxecin-2-one
• 1417445-55-6

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
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.92%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.34%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	86.83%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.54%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.44%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.38%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.13%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.82%	92.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.97%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57409556
• LOTUS: LTS0114441
• wikiData: Q77520595