(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14R,15R,16S,18E,20E,22S,25S,27R,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone

Details

• Internal ID: 8ebdeb1c-0ecf-4231-9e13-75c305e4f8cc
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14R,15R,16S,18E,20E,22S,25S,27R,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
• SMILES (Canonical): CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C
• SMILES (Isomeric): CC[C@H]\1CC[C@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)C(=O)C[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
• InChI: InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34+,35-,38+,40+,41+,42-,44-,45+/m1/s1
• InChI Key: QPRQJOHKNJIMGN-HDXSLYGDSA-N
• Popularity: 25 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₂
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.50237773 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 6.10

Synonyms

• 11050-94-5

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	97.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.57%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.46%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.89%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.15%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.03%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.69%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.28%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.26%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.97%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.96%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.13%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.31%	83.82%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	85.73%	95.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.17%	92.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.75%	87.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.36%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.33%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.24%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.60%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.39%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	81.28%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 134687970
• LOTUS: LTS0063926
• wikiData: Q105225556