(2S,3R,4S)-3-ethenyl-4-[2-[1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indol-4-yl]ethyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
PubChem CID: 162818145
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S)-3-ethenyl-4-[2-[1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indol-4-yl]ethyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C43H52N2O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDYDLPHIKADNNA-ODZBHSGWSA-N |
| Fcsp3 | 0.5116279069767442 |
| Logs | -2.661 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.606 |
| Compound Name | (2S,3R,4S)-3-ethenyl-4-[2-[1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-9H-pyrido[3,4-b]indol-4-yl]ethyl]-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.322 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.322 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 884.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.756885412698415 |
| Inchi | InChI=1S/C43H52N2O18/c1-4-19-21(24(38(54)55)16-58-40(19)62-42-36(52)34(50)32(48)28(14-46)60-42)11-10-18-13-44-27(31-30(18)22-8-6-7-9-26(22)45-31)12-23-20(5-2)41(59-17-25(23)39(56)57-3)63-43-37(53)35(51)33(49)29(15-47)61-43/h4-9,13,16-17,19-21,23,28-29,32-37,40-43,45-53H,1-2,10-12,14-15H2,3H3,(H,54,55)/t19-,20-,21+,23+,28+,29+,32+,33+,34-,35-,36+,37+,40+,41+,42-,43-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC2=NC=C(C3=C2NC4=CC=CC=C43)CC[C@H]5[C@H]([C@@H](OC=C5C(=O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C=C)C=C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisopappus Pinnatifidus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Euthamia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ficus Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prosopis Spicigera (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rubus Xanthocarpus (Plant) Rel Props:Source_db:cmaup_ingredients