Burttinonedehydrate
PubChem CID: 12098451
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| Compound Synonyms | burttinonedehydrate, CHEMBL513969, (S)-5,7-Dihydroxy-4'-methoxy-3'-(3-methylbutadienyl)-5'-(3-methylbut-2-enyl)flavanone, (2S)-5,7-dihydroxy-2-(4-methoxy-3-((1E)-3-methylbuta-1,3-dienyl)-5-(3-methylbut-2-enyl)phenyl)-2,3-dihydrochromen-4-one, (2S)-5,7-dihydroxy-2-[4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one, Burttinonedehydric acid, BDBM50274993, LMPK12140348, 601470-33-1 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 6.7 |
| Molecular Formula | C26H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCRSCUAICIRLHP-DRGXBFSJSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -4.527 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.18 |
| Compound Name | Burttinonedehydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.634182612903228 |
| Inchi | InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(=C)C)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Burttii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all