(+)-Condylocarpine
PubChem CID: 10914255
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| Compound Synonyms | (+)-Condylocarpine, 4939-81-5, Condyfolan-16-carboxylic acid, 2,14,16,19-tetradehydro-, methyl ester, (14E)-, methyl (1S,11S,17R,18Z)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate, methyl (1S,11S,17R,18Z)-18-ethylidene-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2,4,6,9-tetraene-10-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCC4(C(C2)CC2CCCCC24)C31 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | COC=O)C=CNcc[C@@]5[C@H]/C=CC))/[C@@H]9CCN6CC9)))))))))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1C2CCN3CCC4(C(C2)NC2CCCCC24)C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,11S,17R,18Z)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O2 |
| Scaffold Graph Node Bond Level | C=C1C2C=C3Nc4ccccc4C34CCN(CC2)C14 |
| Inchi Key | BJAFGFIFFFKGKA-VHYXBIGDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | condylocarpine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, cNC(C)=C(C)C(=O)OC |
| Compound Name | (+)-Condylocarpine |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| 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 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h3-7,13,18,21H,8-11H2,1-2H3/b12-3-/t13-,18+,20+/m0/s1 |
| Smiles | C/C=C\1/[C@@H]2CCN3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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