7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3,7,11,15-tetramethylhexadec-2-en-4-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-3,5-dihydroxychromen-4-one
PubChem CID: 42639327
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| Compound Synonyms | CHEMBL540667 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3,7,11,15-tetramethylhexadec-2-en-4-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-3,5-dihydroxychromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Is Pains | False |
| Molecular Formula | C43H62O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJNVTGXVNWOETM-YDYICKJWSA-N |
| Fcsp3 | 0.6046511627906976 |
| Rotatable Bond Count | 20.0 |
| Compound Name | 7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-3,7,11,15-tetramethylhexadec-2-en-4-yl]oxyoxan-2-yl]oxy-2-(3,4-dimethoxyphenyl)-3,5-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.424 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 770.424 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 770.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.084406127272729 |
| Inchi | InChI=1S/C43H62O12/c1-9-27(6)31(18-16-26(5)15-11-14-25(4)13-10-12-24(2)3)53-42-35(23-44)55-43(40(49)39(42)48)52-29-21-30(45)36-34(22-29)54-41(38(47)37(36)46)28-17-19-32(50-7)33(20-28)51-8/h9,17,19-22,24-26,31,35,39-40,42-45,47-49H,10-16,18,23H2,1-8H3/b27-9+/t25?,26?,31?,35-,39-,40-,42-,43-/m1/s1 |
| Smiles | C/C=C(\C)/C(CCC(C)CCCC(C)CCCC(C)C)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)OC)OC)O)CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients