Echitovenidine
PubChem CID: 23650
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| Compound Synonyms | Echitovenidine, 7222-35-7, BRN 0946842, Aspidospermidine-3-carboxylic acid, 2,3-didehydro-20-((3-methyl-1-oxo-2-butenyl)oxy)-, methyl ester, (5-alpha,12-beta,19-alpha,20R)-, methyl (1R,12R,19R)-12-[1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate, DTXSID20992953, DA-52800, Methyl 20-[(3-methylbut-2-enoyl)oxy]-2,3-didehydroaspidospermidine-3-carboxylate |
|---|---|
| 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 | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))COC=O)C=CC)C)))))C)))))cccc6 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19R)-12-[1-(3-methylbut-2-enoyloxy)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32N2O4 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 |
| Inchi Key | JJCJKGZUGDPHMN-RURBMAKNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | echitovenidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(=O)C=C(C)C, cNC(C)=C(C)C(=O)OC |
| Compound Name | Echitovenidine |
| Exact Mass | 436.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| 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/C26H32N2O4/c1-16(2)14-21(29)32-17(3)25-10-7-12-28-13-11-26(24(25)28)19-8-5-6-9-20(19)27-22(26)18(15-25)23(30)31-4/h5-6,8-9,14,17,24,27H,7,10-13,15H2,1-4H3/t17?,24-,25-,26-/m0/s1 |
| Smiles | CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C=C(C)C |
| 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 Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9788185042053