Pericyclivine
PubChem CID: 11969544
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| Compound Synonyms | Pericyclivine, 975-77-9, Methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate, (+)-Pericyclivine, NSC91996, Sarpagan-17-oic acid, (16S)-, NSC-91996 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C[C@@H]CCN[C@@H]6Ccc6[nH]cc5cccc6)))))))))))C/C/6=CC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O2 |
| Scaffold Graph Node Bond Level | C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXRAIAAMNNTQES-HMVDDCJGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -3.629 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.891 |
| Synonyms | pericyclivine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, COC(C)=O, c[nH]c |
| Compound Name | Pericyclivine |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4775296 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-11-10-22-16-9-14-12-6-4-5-7-15(12)21-19(14)17(22)8-13(11)18(16)20(23)24-2/h3-7,13,16-18,21H,8-10H2,1-2H3/b11-3+/t13-,16-,17?,18?/m1/s1 |
| Smiles | C/C=C/1\CN2[C@@H]3CC4=C(C2C[C@H]1C3C(=O)OC)NC5=CC=CC=C45 |
| Nring | 2.0 |
| 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 Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172362300