(2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 127039191
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| Compound Synonyms | CHEMBL3741598 |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C40H43NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNKDNSYFMHWDEJ-BVHRVCAZSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.705 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.332 |
| Compound Name | (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 841.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 841.243 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 841.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.127186400000004 |
| Inchi | InChI=1S/C40H43NO19/c1-55-26-12-19(4-9-24(26)43)6-11-31(46)56-16-28-32(47)34(49)36(51)39(59-28)57-17-29-33(48)35(50)37(52)40(60-29)58-27-15-22-20(14-25(27)44)13-23(38(53)54)41(22)30(45)10-5-18-2-7-21(42)8-3-18/h2-12,14-15,23,28-29,32-37,39-40,42-44,47-52H,13,16-17H2,1H3,(H,53,54)/b10-5+,11-6+/t23-,28+,29+,32+,33+,34-,35-,36+,37+,39+,40+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=C(C=C5C[C@H](N(C5=C4)C(=O)/C=C/C6=CC=C(C=C6)O)C(=O)O)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients