Blepharocalyxin E
PubChem CID: 9988230
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| Compound Synonyms | Blepharocalyxin E, (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-(2,4-dihydroxy-3-((2S,3R,4R,6S)-3-((E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl)-2-(4-hydroxyphenyl)-6-(2-(4-hydroxyphenyl)ethyl)oxan-4-yl)-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL502939, 294855-53-1 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C54H54O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIWNJCMWCICIHA-SOPVFMOZSA-N |
| Fcsp3 | 0.2407407407407407 |
| Logs | -4.693 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.734 |
| Compound Name | Blepharocalyxin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 878.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 878.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 879.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.073039153846155 |
| Inchi | InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44+,45-,46-,50+,54-/m1/s1 |
| Smiles | COC1=C(C(=C(C(=C1)O)[C@@H]2C[C@@H](O[C@@H]([C@H]2[C@H](/C=C/C[C@H](CCC3=CC=C(C=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)O)C(=O)/C=C/C7=CC=C(C=C7)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all