Gomezine
PubChem CID: 5320486
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| Compound Synonyms | Apparicine, Tabernoschizine, Gomezine, NSC-85631, 2,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [R-(E)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C(C)C1CC3CCCCC3C1C2 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCNCCC6C=C)ccC8)cc[nH]5)cccc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Vallesaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC1C(C)C1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (14Z)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20N2 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC1C(=C)c1[nH]c3ccccc3c1C2 |
| Inchi Key | LCVACABZTLIWCE-QLKAYGNNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | apparicine, gomezine, tabernoschizine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, cC(=C)C, c[nH]c |
| Compound Name | Gomezine |
| Exact Mass | 264.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.163 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+ |
| Smiles | C/C=C/1\CN2CCC1C(=C)C3=C(C2)C4=CC=CC=C4N3 |
| 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:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference:ISBN:9788172363093