Pessoine
PubChem CID: 181940
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| Compound Synonyms | Pessoine, 88668-29-5, (13aS)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10,11-triol, (-)-Pessoine, CHEMBL463752, SCHEMBL14234520, DTXSID901008296, 3-Methoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10,11-triol, 6H-Dibenzo(a,g)quinolizine-2,10,11-triol, 5,8,13,13a-tetrahydro-3-methoxy-, (S)- |
|---|---|
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10,11-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H19NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZFYGBOUVBINBH-AWEZNQCLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.74 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.463 |
| Compound Name | Pessoine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5329251565217397 |
| Inchi | InChI=1S/C18H19NO4/c1-23-18-7-10-2-3-19-9-12-6-16(21)15(20)5-11(12)4-14(19)13(10)8-17(18)22/h5-8,14,20-22H,2-4,9H2,1H3/t14-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all