CID 442108
PubChem CID: 442108
Connections displayed (default: 10).
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| Compound Synonyms | IBOGAINE, 10-Methoxyibogamine, CHEMBL222287, (-)-Ibogaine, Ibogamine, 12-methoxy-, AC1L9C9B, NSC-249764, SCHEMBL21333266, CHEBI:471972, HSIBGVUMFOSJPD-NXWOVTFFSA-N, (1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene, BDBM50206577, AKOS032948157, C09214, 3,13-Diaza-17-ethyl-7-methoxypentacyclo[13.3.1.0<2,10>.0<4,9>.0<13,18>]nonadeca-2(10),4,6,8-tetraene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 |
| 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))OC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P23977, P31652, P18901, P61169, P19020, P33535, P34975, Q9R1M7, Q60492, P31645, n.a., Q99720 |
| Iupac Name | (1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT296 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSIBGVUMFOSJPD-NXWOVTFFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -4.285 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.289 |
| Synonyms | ibogaine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cOC, c[nH]c |
| Compound Name | CID 442108 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.205 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.391899417391304 |
| Inchi | InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12895677 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference:ISBN:9788172363093