Precondylocarpine
PubChem CID: 5378966
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| Compound Synonyms | Precondylocarpine, KZCSMXZSWDQLPI-DXNYSGJVSA-N, Condyfolan-16-carboxylic acid, 1,2,14,19-tetradehydro-16-(hydroxymethyl)-, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCC4(C(C2)CC2CCCCC24)C31 |
| Np Classifier Class | Aspidosperma type, Corynanthe type |
| Deep Smiles | C/C=C/CCCNC/6CC=Ncc5cccc6)))))))C8CO))C=O)OC)))))CC5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1C2CCN3CCC4(C(C2)NC2CCCCC24)C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (18Z)-18-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C=C1C2CCN3CCC4(C(=Nc5ccccc54)C2)C13 |
| Inchi Key | KZCSMXZSWDQLPI-DXNYSGJVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | precondylocarpine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, CO, COC(C)=O, cN=C(C)C |
| Compound Name | Precondylocarpine |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3/c1-3-13-14-8-10-23-11-9-20(17(13)23)15-6-4-5-7-16(15)22-18(20)21(14,12-24)19(25)26-2/h3-7,14,17,24H,8-12H2,1-2H3/b13-3- |
| Smiles | C/C=C\1/C2CCN3C1C4(CC3)C5=CC=CC=C5N=C4C2(CO)C(=O)OC |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075