(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid
PubChem CID: 71452599
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2208391 |
|---|---|
| Topological Polar Surface Area | 421.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C41H46O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHPNADKGHOWBIT-QDUJPEEKSA-N |
| Fcsp3 | 0.4634146341463415 |
| Logs | -1.604 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.224 |
| Compound Name | (1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexanecarbonyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxy-1,4-dihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 938.233 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 938.233 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 938.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1865682545454583 |
| Inchi | InChI=1S/C41H46O25/c42-19-5-1-17(9-20(19)43)3-7-29(48)62-24-15-41(60,12-22(45)32(24)51)39(58)61-16-27-34(53)35(54)36(55)37(66-27)65-23-6-2-18(10-21(23)44)4-8-30(49)63-25-13-40(59,38(56)57)14-26(33(25)52)64-31(50)11-28(46)47/h1-10,22,24-27,32-37,42-45,51-55,59-60H,11-16H2,(H,46,47)(H,56,57)/b7-3+,8-4+/t22-,24-,25-,26-,27-,32-,33+,34-,35+,36-,37-,40-,41+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)/C=C/C(=O)O[C@@H]4C[C@@](C[C@H]([C@H]4O)OC(=O)CC(=O)O)(C(=O)O)O)O)O)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Viarum (Plant) Rel Props:Source_db:npass_chem_all