2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]acetic acid
PubChem CID: 16186170
Connections displayed (default: 10).
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| Compound Synonyms | 2-[[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxycarbonyl-tetrahydroxy-trioxo-[?]yl]acetic acid |
|---|---|
| Topological Polar Surface Area | 514.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C48H34O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFZJSNRIXHTZNE-HLFYJMGLSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.44 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.957 |
| Compound Name | 2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.11 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1106.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.53688045822785 |
| Inchi | InChI=1S/C48H34O31/c49-16-1-10(2-17(50)29(16)56)41(65)73-21-7-14-26(35(62)32(21)59)25-12(5-18(51)30(57)34(25)61)43(67)72-9-23-33(60)40(78-46(14)70)37(64)48(75-23)79-42(66)11-3-20(53)38-22(4-11)74-44(68)15(8-24(54)55)27-28-13(45(69)76-38)6-19(52)31(58)39(28)77-47(71)36(27)63/h1-7,15,23,27,33,36-37,40,48-53,56-64H,8-9H2,(H,54,55)/t15?,23?,27?,33-,36+,37-,40?,48+/m1/s1 |
| Smiles | C1C2[C@H](C([C@H]([C@@H](O2)OC(=O)C3=CC(=C4C(=C3)OC(=O)C(C5[C@@H](C(=O)OC6=C5C(=CC(=C6O)O)C(=O)O4)O)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients