Apigenosylide A
PubChem CID: 44479683
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| Compound Synonyms | Apigenosylide A, (5'R,9S,10R)-10-decyl-6-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-5'-methylspiro(10H-pyrano(2,3-f)(1,2)benzodioxine-9,3'-oxolane)-2',4,4'-trione, (5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methylspiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione, CHEMBL540481, 1174167-29-3 |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (5'R,9S,10R)-10-decyl-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-5'-methylspiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C43H54O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEPGKURRHCDADR-YYYSQNGMSA-N |
| Fcsp3 | 0.6046511627906976 |
| Logs | -3.423 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.742 |
| Compound Name | Apigenosylide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 858.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 858.331 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 858.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.79139776065574 |
| Inchi | InChI=1S/C43H54O18/c1-4-5-6-7-8-9-10-11-12-23-27-36-28(24(46)17-25(57-36)21-13-15-22(45)16-14-21)32(49)29(37(27)60-61-43(23)40(53)20(3)56-42(43)54)38-39(34(51)31(48)26(18-44)58-38)59-41-35(52)33(50)30(47)19(2)55-41/h13-17,19-20,23,26,30-31,33-35,38-39,41,44-45,47-52H,4-12,18H2,1-3H3/t19-,20+,23+,26+,30-,31+,33+,34-,35+,38-,39+,41-,43-/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]1C2=C3C(=C(C(=C2OO[C@]14C(=O)[C@H](OC4=O)C)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)C(=O)C=C(O3)C7=CC=C(C=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Japonica (Plant) Rel Props:Source_db:npass_chem_all