Nepalensinol E
PubChem CID: 71306331
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| Compound Synonyms | Nepalensinol E, CHEBI:66617, (2R,2'R,3R,3'R)-3'-(3,5-dihydroxyphenyl)-5-[(2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,5'-bi-1-benzofuran-6,6'-diol, (2R,2'R,3R,3'R)-3'-(3,5-dihydroxyphenyl)-5-((2R,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl)-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-3,5'-bi-1-benzofuran-6,6'-diol, Q27135236, 890854-30-5 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(2S,3R,4S,5R)-4-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Is Pains | False |
| Molecular Formula | C56H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQIPZGZUEUXKIL-XLTULDRDSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Nepalensinol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.278 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 924.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 924.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.124403608695655 |
| Inchi | InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-49(31-17-37(61)21-38(62)18-31)43-23-41(45(65)25-47(43)67-53)51-44-24-42(46(66)26-48(44)68-55(51)29-5-13-35(59)14-6-29)52-50(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(52)30-7-15-36(60)16-8-30/h1-26,49-66H/t49-,50+,51-,52-,53+,54-,55+,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC7=C(C=C6O)O[C@H]([C@@H]7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients