Blepharocalyxin D
PubChem CID: 9985898
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| Compound Synonyms | Blepharocalyxin D, 4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol, 4-(2-((2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-((E)-2-(4-hydroxyphenyl)ethenyl)-7-(2-(4-hydroxyphenyl)ethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano(3,2-c)pyran-2-yl)ethyl)phenol, CHEMBL446847, 294855-52-0 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C38H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEVDYTIAHUSATO-LEGNDWSYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.041 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.687 |
| Compound Name | Blepharocalyxin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.219674763636364 |
| Inchi | InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1 |
| Smiles | C1[C@@H](O[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@@H]1/C=C/C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O |
| Nring | 6.0 |
| 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