simplexin B

Details

• Internal ID: 4ad13ecf-ffca-4220-97cb-13459745dbf7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids
• IUPAC Name: [(1R,2S,3R,6R,7R,8R,9R,12S,13S)-3-acetyloxy-12,13-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
• SMILES (Canonical): CCCC(=O)OC1(CCC(C(CC2C3C(C1O2)C(CCC3(C)OC(=O)C)C(C)C)(C)O)O)C
• SMILES (Isomeric): CCCC(=O)O[C@@]1(CC[C@@H]([C@@](C[C@@H]2[C@@H]3[C@H]([C@H]1O2)[C@H](CC[C@@]3(C)OC(=O)C)C(C)C)(C)O)O)C
• InChI: InChI=1S/C26H44O7/c1-8-9-20(29)33-26(7)13-11-19(28)24(5,30)14-18-22-21(23(26)31-18)17(15(2)3)10-12-25(22,6)32-16(4)27/h15,17-19,21-23,28,30H,8-14H2,1-7H3/t17-,18-,19+,21-,22-,23-,24+,25-,26-/m1/s1
• InChI Key: NZZIMSYNSHSKMZ-LAHAHQCCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₇
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.30870374 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 3.50

Synonyms

• CHEMBL562378

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.80%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.49%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.41%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.38%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.02%	96.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	93.98%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	92.54%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.65%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.21%	92.62%
CHEMBL2581	P07339	Cathepsin D	88.50%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	87.88%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.81%	94.80%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.38%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.97%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.63%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.43%	96.77%
CHEMBL1871	P10275	Androgen Receptor	85.32%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.73%	95.50%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.59%	92.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.36%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.15%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.44%	97.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.14%	89.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.65%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	81.32%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.80%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	80.48%	92.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.34%	92.86%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%
CHEMBL299	P17252	Protein kinase C alpha	80.11%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44179257
• LOTUS: LTS0070805
• wikiData: Q105188533