Desacetoxyvindorosine
PubChem CID: 129320390
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| Compound Synonyms | desacetoxyvindorosine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@]O)C[C@]CC))C=CC[NH+][C@@H]6[C@@]C%10NC)cc5cccc6))))))))CC5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,10R,12R,19S)-12-ethyl-10-hydroxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H29N2O3+ |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccccc4C34CC[NH+](C1)C24 |
| Inchi Key | VCANAWRETHJMLW-CTILAWNOSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vindolidine |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, COC(C)=O, C[NH+](C)C, cN(C)C |
| Compound Name | Desacetoxyvindorosine |
| Exact Mass | 369.218 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 369.218 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 369.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O3/c1-4-20-10-7-12-24-13-11-21(17(20)24)15-8-5-6-9-16(15)23(2)18(21)22(26,14-20)19(25)27-3/h5-10,17-18,26H,4,11-14H2,1-3H3/p+1/t17-,18?,20-,21+,22+/m0/s1 |
| Smiles | CC[C@]12C[C@@](C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3C)(C(=O)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053