Isocoreximine
PubChem CID: 10616178
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| Compound Synonyms | isocoreximine, (13aS)-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-3,11-diol, (13aS)-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinoline-3,11-diol, CHEMBL1164088 |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (13aS)-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-3,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZYJKSMFUQNPFO-HNNXBMFYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.688 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.914 |
| Compound Name | Isocoreximine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.739456 |
| Inchi | InChI=1S/C19H21NO4/c1-23-18-8-13-10-20-4-3-11-6-16(21)19(24-2)9-14(11)15(20)5-12(13)7-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=C(C=C2C[C@H]3C4=CC(=C(C=C4CCN3CC2=C1)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all