CID 11953930
PubChem CID: 11953930
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| Compound Synonyms | TABERNAMINE, CHEBI:9385, methyl (1R,12R,14R,15E)-12-[(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1CC(C1CCC3C(C1)CC1C3CCC3CC4CCC3C1C4)C1CC3CCCCC3C1C2 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6)[C@H]C[C@H]/C=CC))/CN[C@@H]C6C=O)OC))))Ccc%10[nH]cc5cccc6)))))))))))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC1CC(C1CCC3C(C1)NC1C3CCN3CC4CCC3C1C4)C1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,12R,14R,15E)-12-[(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H48N4O2 |
| Scaffold Graph Node Bond Level | C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CCC3N(CC5)C4)CC1C2 |
| Inchi Key | MTARGWPMLJBYNG-SESIEVFNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | tabernamine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, c[nH]c |
| Compound Name | CID 11953930 |
| Exact Mass | 616.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.378 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 616.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/b24-6-/t22-,23-,29-,30+,32-,35+,36?,39-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042138