Blepharocalyxin C
PubChem CID: 11801874
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| Compound Synonyms | Blepharocalyxin C, (2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol, (2S,3S,4S,6S)-3-((E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl)-2-(4-hydroxyphenyl)-6-(2-(4-hydroxyphenyl)ethyl)oxan-4-ol, CHEMBL448211, 294855-51-9 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C38H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCGXHNIZNJTINO-XKXZSYDMSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.147 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.239 |
| Compound Name | Blepharocalyxin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.500698066666669 |
| Inchi | InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1 |
| Smiles | C1[C@@H](O[C@@H]([C@H]([C@H]1O)[C@@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all