Malassezialactic acid
PubChem CID: 101746399
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Malassezialactic acid, Malabetaezialactic acid, SCHEMBL24115449, CHEBI:209171, (2R)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H18N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDMJEPLAAAUXIZ-LJQANCHMSA-N |
| Fcsp3 | 0.15 |
| Logs | -3.439 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.413 |
| Compound Name | Malassezialactic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.220125 |
| Inchi | InChI=1S/C20H18N2O3/c23-19(20(24)25)10-15-14-6-2-4-8-17(14)22-18(15)9-12-11-21-16-7-3-1-5-13(12)16/h1-8,11,19,21-23H,9-10H2,(H,24,25)/t19-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC3=C(C4=CC=CC=C4N3)C[C@H](C(=O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Scouleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Frangula Alnus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Clevelandii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients