Picralinal
PubChem CID: 46229103
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| Compound Synonyms | Picralinal, 20045-06-1, methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate, 2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-14-formyl-1,3,4,6,7,12b-hexahydro-, methyl ester, (2S,3E,6S,7aS,12aR,12bS,14R)-, methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3,5,7-triene-19-carboxylate, CHEMBL590273, CS-0023158 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@]C=O))[C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C/C)))))))cccccc6N9 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P13866, P31639 |
| Iupac Name | methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O4 |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RHBAENOZUZWALZ-GGZNVOGHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.97 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.138 |
| Synonyms | picralinal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=O, COC(C)=O, cN[C@]12CC[C@H](O1)N(C)C2 |
| Compound Name | Picralinal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0736298444444445 |
| Inchi | InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)C(=O)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114