[(2S,3R,4R,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 163071984
Connections displayed (default: 10).
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| Topological Polar Surface Area | 391.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2S,3R,4R,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C46H58O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STXKVPKSQWBQAP-RGGQCEHWSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.598 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.006 |
| Compound Name | [(2S,3R,4R,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-4-acetyloxy-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1042.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1042.32 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1042.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.507138380821922 |
| Inchi | InChI=1S/C46H58O27/c1-16-38(64-17(2)49)37(60)41(66-19(4)51)44(63-16)62-15-29-33(56)39(65-18(3)50)42(73-45-40(35(58)32(55)28(14-48)70-45)72-43-36(59)34(57)31(54)27(13-47)69-43)46(71-29)67-22-10-23(52)30-24(53)12-25(68-26(30)11-22)20-6-8-21(61-5)9-7-20/h6-12,16,27-29,31-48,52,54-60H,13-15H2,1-5H3/t16-,27+,28+,29+,31+,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44+,45-,46+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)O)OC(=O)C)O)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Saponaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Androsace Septentrionalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Trojanus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Calocephalus Knappii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Euphorbia Fortissima (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Theobroma Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients