methyl (1R,12R,13Z,18R)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate
PubChem CID: 101967169
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CCC23CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@H][C@H]CCC[C@@]6CCN5C/C/%10=CC)))))))cccOC))ccc6N9C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CCCCC14 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,13Z,18R)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CCC23Nc1ccccc14 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEWDAIUYDSBFND-PQXUHRRKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.506 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.143 |
| Synonyms | vincorine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O, cN(C)C(C)(C)N(C)C, cOC |
| Compound Name | methyl (1R,12R,13Z,18R)-13-ethylidene-4-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2(7),3,5-triene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| 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 |
| Esol | -3.773101844444445 |
| Inchi | InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5+/t16-,19-,21-,22?/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34C2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C=C5)OC)C |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Source_db:cmaup_ingredients