(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Details

• Internal ID: 9907df94-607f-4902-8d48-3df1e5f9136f
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
• SMILES (Canonical): CCC1C(OC(CC1OC2CC(C(C(O2)C)O)O)(C(C)C(C(C)C3C(C=CC=C(C(=O)OC(C(C=CC=C(C(=O)O3)C)C)C(C)C(C(C)C4(CC(C(C(O4)C)CC)OC5CC(C(C(O5)C)O)O)OC)O)C)C)O)OC)C
• SMILES (Isomeric): CC[C@@H]1[C@H](O[C@](C[C@H]1O[C@H]2C[C@@H]([C@@H]([C@@H](O2)C)O)O)([C@@H](C)[C@@H]([C@H](C)[C@@H]3[C@H](/C=C/C=C(/C(=O)O[C@@H]([C@H](/C=C/C=C(/C(=O)O3)\C)C)[C@@H](C)[C@H]([C@H](C)[C@]4(C[C@H]([C@@H]([C@H](O4)C)CC)OC5C[C@@H]([C@@H]([C@@H](O5)C)O)O)OC)O)\C)C)O)OC)C
• InChI: InChI=1S/C58H96O18/c1-17-41-37(11)75-57(67-15,27-45(41)71-47-25-43(59)51(63)39(13)69-47)35(9)49(61)33(7)53-29(3)21-19-23-32(6)56(66)74-54(30(4)22-20-24-31(5)55(65)73-53)34(8)50(62)36(10)58(68-16)28-46(42(18-2)38(12)76-58)72-48-26-44(60)52(64)40(14)70-48/h19-24,29-30,33-54,59-64H,17-18,25-28H2,1-16H3/b21-19+,22-20+,31-24+,32-23+/t29-,30-,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-,45+,46+,47-,48?,49+,50+,51+,52+,53-,54-,57+,58+/m0/s1
• InChI Key: GKDHISIDBBZSEK-AIKNYCMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₆O₁₈
• Molecular Weight: 1081.40 g/mol
• Exact Mass: 1080.65966621 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: 7.70

Synonyms

There are no found synonyms.

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.42%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.08%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	91.10%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.53%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.65%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.74%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.33%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.26%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.76%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.39%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.27%	96.77%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.07%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.66%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.90%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.60%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163185955
• LOTUS: LTS0207540
• wikiData: Q105009813