Orthosphenine

Details

• Internal ID: 27377828-5e79-4839-8212-ed80d3f8add7
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: [(1S,3R,13R,18S,19S,20S,21R,22S,24R,25R,26S)-20,21,22,25-tetraacetyloxy-13-ethyl-26-hydroxy-3,26-dimethyl-6,16,23-trioxo-2,5,17-trioxapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7,9,11-trien-19-yl] acetate
• SMILES (Canonical): CCC1CCC(=O)OC2C(C(C3(C(C(=O)C4C(C3(C2(C)O)OC4(COC(=O)C5=CC=CC=C15)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC[C@@H]1CCC(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H](C(=O)[C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=CC=CC=C15)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C37H44O17/c1-9-22-14-15-25(43)52-31-28(48-17(2)38)32(51-20(5)41)36(53-21(6)42)30(50-19(4)40)27(44)26-29(49-18(3)39)37(36,35(31,8)46)54-34(26,7)16-47-33(45)24-13-11-10-12-23(22)24/h10-13,22,26,28-32,46H,9,14-16H2,1-8H3/t22-,26-,28+,29-,30-,31+,32+,34+,35+,36+,37+/m1/s1
• InChI Key: BCEDRNOWFQRFAS-BHXAHMMPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₄O₁₇
• Molecular Weight: 760.70 g/mol
• Exact Mass: 760.25784993 g/mol
• Topological Polar Surface Area (TPSA): 231.00 Ų
• XlogP: 1.20

Synonyms

• CHEMBL2287516

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	98.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.82%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.05%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.56%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.97%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.91%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.69%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.42%	85.14%
CHEMBL5028	O14672	ADAM10	86.15%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.11%	97.28%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.39%	97.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.03%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.15%	95.89%

Plants that contains it

• Orthosphenia mexicana

Cross-Links

• PubChem: 76316479
• LOTUS: LTS0058414
• wikiData: Q104923254