Malasseziacitrin
PubChem CID: 101746401
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| Compound Synonyms | Malasseziacitrin, (10R,11R)-10,14-bis(1H-indol-3-yl)-12-oxa-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,14-pentaen-13-one, Malabetaeziacitrin, (10R,11R)-10,14-bis(1H-indol-3-yl)-12-oxa-8-azatetracyclo(7.6.0.02,7.011,15)pentadeca-1(9),2,4,6,14-pentaen-13-one, SCHEMBL24115448, CHEBI:213227 |
|---|---|
| Topological Polar Surface Area | 73.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R,11R)-10,14-bis(1H-indol-3-yl)-12-oxa-8-azatetracyclo[7.6.0.02,7.011,15]pentadeca-1(9),2,4,6,14-pentaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C29H19N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUFBETSPEKSOSF-LEAFIULHSA-N |
| Fcsp3 | 0.0689655172413793 |
| Logs | -6.005 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.274 |
| Compound Name | Malasseziacitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 441.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 441.148 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 441.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.16398505882353 |
| Inchi | InChI=1S/C29H19N3O2/c33-29-24(18-13-30-20-10-4-1-7-15(18)20)26-23-17-9-3-6-12-22(17)32-27(23)25(28(26)34-29)19-14-31-21-11-5-2-8-16(19)21/h1-14,25,28,30-32H/t25-,28-/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)[C@H]3[C@@H]4C(=C(C(=O)O4)C5=CNC6=CC=CC=C65)C7=C3NC8=CC=CC=C87 |
| Nring | 8.0 |
| 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