10-Hydroxycoronaridine
PubChem CID: 156852
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| Compound Synonyms | 10-Hydroxycoronaridine, 76129-67-4, CHEBI:146256, Methyl 12-hydroxyibogamine-18-carboxylate, Methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate, Ibogamine-18-carboxylic acid, 12-hydroxy-, methyl ester, SCHEMBL11889227, DTXSID20997483 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| 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@]C6)C=O)OC)))c[nH]ccc5CC%10)))cccc6))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 |
| Inchi Key | TUZCJNZERFWZAS-YDBSYXHISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 10-hydroxycoronaridine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(C)=O, cO, c[nH]c |
| Compound Name | 10-Hydroxycoronaridine |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| 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 |
| Inchi | InChI=1S/C21H26N2O3/c1-3-13-8-12-10-21(20(25)26-2)18-15(6-7-23(11-12)19(13)21)16-9-14(24)4-5-17(16)22-18/h4-5,9,12-13,19,22,24H,3,6-8,10-11H2,1-2H3/t12-,13+,19+,21-/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)OC |
| 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 Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114