5''-(2''''-Hydroxybenzyl)uvarinol
PubChem CID: 70698082
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| Compound Synonyms | 5''-(2''''-Hydroxybenzyl)uvarinol, CHEBI:69683, Q27138024 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Is Pains | False |
| Molecular Formula | C44H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFFWQCKTNXPKGV-FAIXQHPJSA-N |
| Fcsp3 | 0.1590909090909091 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 5''-(2''''-Hydroxybenzyl)uvarinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.257 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 694.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 694.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.884143692307694 |
| Inchi | InChI=1S/C44H38O8/c1-51-43-33(23-31-21-26(15-17-37(31)47)19-29-11-5-7-13-35(29)45)42(50)41-39(49)25-40(28-9-3-2-4-10-28)52-44(41)34(43)24-32-22-27(16-18-38(32)48)20-30-12-6-8-14-36(30)46/h2-18,21-22,40,45-48,50H,19-20,23-25H2,1H3/t40-/m0/s1 |
| Smiles | COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1CC4=C(C=CC(=C4)CC5=CC=CC=C5O)O)O)CC6=C(C=CC(=C6)CC7=CC=CC=C7O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients