Mesembrenone
PubChem CID: 216272
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| Compound Synonyms | Mesembrenone, 468-54-2, (+)-Mesembrenone, Mesembrenone, (+)-, (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one, HT8JNS8E79, CHEMBL4781238, C09223, (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-6-one, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR-cis)-, AC1L50EL, (+)-Mesembrenine, SureCN226088, UNII-HT8JNS8E79, SCHEMBL226088, CHEBI:6777, DTXSID60963667, BDBM50559715, AKOS040744433, 3a-(3,4-Dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-6H-indol-6-one (3aR-cis)-, DA-65349, HY-124434, CS-0086461, Q6821189, (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-1,2,3,3a,7,7a-hexahydro-6H-indol-6-one, (3AR,7AS)-3A-(3,4-DIMETHOXYPHENYL)-1,2,3,3A,7,7A-HEXAHYDRO-1-METHYL-6H-INDOL-6-ONE, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)-1,2,3,3a,7,7a-hexahydro-1-methyl-, (3aR,7aS)- |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT4735, NPT295 |
| Xlogp | 2.2 |
| Molecular Formula | C17H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDNHBCSWFYFPAN-IRXDYDNUSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -3.218 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.152 |
| Compound Name | Mesembrenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 287.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 287.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0084543714285714 |
| Inchi | InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1 |
| Smiles | CN1CC[C@]2([C@@H]1CC(=O)C=C2)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lophophora Williamsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients