Lecanindole A
PubChem CID: 44605897
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| Compound Synonyms | Lecanindole A, (1S,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,18-pentaen-17-one, (1S,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo(10.8.0.02,10.04,9.015,20)icosa-2(10),4,6,8,18-pentaen-17-one, CHEMBL1087511, CHEBI:199893 |
|---|---|
| Topological Polar Surface Area | 53.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,12S,15S,20R)-15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,18-pentaen-17-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Is Pains | False |
| Molecular Formula | C23H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLBPCNCJVFINNT-SESVXGAZSA-N |
| Fcsp3 | 0.5217391304347826 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Lecanindole A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 349.204 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 349.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.934092646153846 |
| Inchi | InChI=1S/C23H27NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,10-11,14,24,26H,9,12-13H2,1-4H3/t14-,21+,22+,23+/m0/s1 |
| Smiles | C[C@]12C=CC(=O)C([C@@]1(CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients