Pleiocarpamine
PubChem CID: 5385014
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| Compound Synonyms | Pleiocarpamine, 6393-66-4, 4J3PV95ANL, PLEOCARPAMINE, UNII-4J3PV95ANL, NSC-374523, (+)-PLEIOCARPAMINE, DTXSID80419616, NSC 374523, methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate, (16S,19E)-17-methoxy-17-oxo-19,20-didehydro-1,16-cyclocorynan, 2H-2,12-METHANOINDOLO(2,3-A)QUINOLIZINE-13-CARBOXYLIC ACID, 3-ETHYLIDENE-1,3,4,6,7,12B-HEXAHYDRO-, METHYL ESTER, (2S,3E,12BS,13S)-, 1,16-Cyclocorynan-17-oic acid, 19,20-didehydro-, methyl ester, (16S,19E)-, methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo(12.3.1.02,7.08,17.011,16)octadeca-2,4,6,8(17)-tetraene-18-carboxylate, Methyl (13Z,14S,16S,18R)-13-ethylidene-1,11-diazapentacyclo(12.3.1.0,.0,.0,)octadeca-2,4,6,8(17)-tetraene-18-carboxylic acid, Methyl (13Z,14S,16S,18R)-13-ethylidene-1,11-diazapentacyclo[12.3.1.0,.0,.0,]octadeca-2,4,6,8(17)-tetraene-18-carboxylic acid, CHEMBL3338254, DTXCID10370463, CHEBI:141939, NSC374523, Q15425259 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C4CCCCC4C4CC1CC2C34 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@H][C@H]C[C@H]cn6cccccc6c9CCN%13C/C/%17=C/C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Pleiocarpaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC3C4CCCCC4N4CC1CC2C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (13E,14S,16S,18S)-13-ethylidene-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O2 |
| Scaffold Graph Node Bond Level | C=C1CN2CCc3c4n(c5ccccc35)CC1CC42 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTMOAQDHNZYZMZ-QWCNWJGKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.45 |
| Logs | -2.421 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.976 |
| Synonyms | pleiocarpamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cn(c)C |
| Compound Name | Pleiocarpamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5279296 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC |
| Nring | 5.0 |
| 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 Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Reference:ISBN:9788185042114