(2S,3S)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]cyclopentan-1-one
PubChem CID: 162931273
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 736.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S,3S)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]cyclopentan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C27H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWUCIPXNTHJNJC-ZBWZWSJVSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.983 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.201 |
| Compound Name | (2S,3S)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]cyclopentan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7531658000000006 |
| Inchi | InChI=1S/C27H34O10/c1-34-21-11-15(3-6-19(21)30)10-17-16(5-7-18(17)29)9-14-4-8-20(22(12-14)35-2)36-27-26(33)25(32)24(31)23(13-28)37-27/h3-4,6,8,11-12,16-17,23-28,30-33H,5,7,9-10,13H2,1-2H3/t16-,17-,23+,24+,25-,26+,27+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2[C@@H](CCC2=O)CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients