Vocamine
PubChem CID: 11953931
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| Compound Synonyms | VOACAMINE, Voacanginine, Vocamine, 3371-85-5, Methyl 12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate, CHEBI:10014, Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate, methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate, methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate, DB04877, DA-59035, C09252 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.9 |
| 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 | COC=O)C[C@H]C[C@H]ccc[nH]ccc5cc9OC)))))CCN[C@@H][C@]7C[C@H]C[C@@H]6CC))))C6)))C=O)OC))))))))))))))ccC[C@H]8NC/C/%10=C/C))))C))))cccccc6[nH]9 |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC1CC(C1CCC3C(C1)NC1C3CCN3CC4CCC3C1C4)C1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P08183 |
| Iupac Name | methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Class | Ibogan-type alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 6.1 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H52N4O5 |
| Scaffold Graph Node Bond Level | C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CCC3N(CC5)C4)CC1C2 |
| Inchi Key | VCMIRXRRQJNZJT-XRMSBCOFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate, Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3a-yl)ibogamine-18-carboxylate, Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3a-yl)ibogamine-18-carboxylic acid, Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylic acid, Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3α-yl)ibogamine-18-carboxylate, Methyl-12-methoxy-13-(17-methoxy-17-oxovobasan-3α-yl)ibogamine-18-carboxylic acid, Voacanginine, Vocamine, voacamine |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, COC(C)=O, cOC, c[nH]c |
| Compound Name | Vocamine |
| Kingdom | Organic compounds |
| Exact Mass | 704.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 704.394 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 704.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Ibogan-type alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053