Vandrikidine
PubChem CID: 70691524
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| Compound Synonyms | Vandrikidine, 50656-92-3, Vandrikidin, CHEMBL2011513, AKOS032961660, FS-9934, methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))[C@H]O)C))))C=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 |
| Inchi Key | ASAFZNAXYPDIJR-MCLJMYSDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 19- acetoxy-11- hydroxytabersonine, 19-acetoxy-11-hydroxytabersonine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | Vandrikidine |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O4/c1-13(25)21-7-4-9-24-10-8-22(20(21)24)16-6-5-14(27-2)11-17(16)23-18(22)15(12-21)19(26)28-3/h4-7,11,13,20,23,25H,8-10,12H2,1-3H3/t13-,20+,21+,22+/m1/s1 |
| Smiles | C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075