Tomentosanol D
PubChem CID: 42607933
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| Compound Synonyms | Tomentosanol D, 5,7,4'-Trihydroxy-8-(2-hydroxy-3-methylbutyl-3-enyl)flavanone, (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, CHEBI:197145, LMPK12140300, 202054-73-7 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCWBBALYWWRPII-IBYPIGCZSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.011 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.745 |
| Compound Name | Tomentosanol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.187157261538461 |
| Inchi | InChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14?,18-/m0/s1 |
| Smiles | CC(=C)C(CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Conifera (Plant) Rel Props:Source_db:cmaup_ingredients