(1S,3R,4R,5R)-3-[(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-1,4,5-trihydroxycyclohexane-1-carboxylic acid
PubChem CID: 71456110
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| Compound Synonyms | CHEMBL2208390 |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| 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-[(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-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C38H44O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEGCMHCHWAMJBV-QCNSHTHNSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -1.674 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.318 |
| Compound Name | (1S,3R,4R,5R)-3-[(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-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 852.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 852.232 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 852.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7604376000000044 |
| Inchi | InChI=1S/C38H44O22/c39-18-5-1-16(9-19(18)40)3-7-28(45)58-25-14-38(55,12-22(43)30(25)47)36(53)56-15-26-31(48)32(49)33(50)34(60-26)59-23-6-2-17(10-20(23)41)4-8-27(44)57-24-13-37(54,35(51)52)11-21(42)29(24)46/h1-10,21-22,24-26,29-34,39-43,46-50,54-55H,11-15H2,(H,51,52)/b7-3+,8-4+/t21-,22-,24-,25-,26-,29-,30-,31-,32+,33-,34-,37+,38+/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)[C@@]4(C[C@H]([C@H]([C@@H](C4)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)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:cmaup_ingredients;npass_chem_all