Voacristine Hydroxyindolenine
PubChem CID: 634039
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| Compound Synonyms | Voacristine hydroxyindolenine, Ibogamine-18-carboxylic acid, 16,17-didehydro-9,17-dihydro-9,20-dihydroxy-12-methoxy-, methyl ester, (20S)-, methyl 10-hydroxy-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2,4(9),5,7-tetraene-1-carboxylate, methyl 10-hydroxy-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate, Methyl 9,20-dihydroxy-12-methoxy-16,17-didehydro-9,17-dihydroibogamine-18-carboxylate #, 15215-86-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 |
| Np Classifier Class | Iboga type |
| Deep Smiles | COC=O)CCCCNC6CC6)CO)C))))CCCC9=Ncc5cccc6))OC))))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 10-hydroxy-17-(1-hydroxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)N=C1C2CCN2CC3CCC2C1C3 |
| Inchi Key | MMANMJCGIGNJGH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | voacristine hydroxyindolenine, voacristinehydroxyindolenine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cN=C(C)C, cOC |
| Compound Name | Voacristine Hydroxyindolenine |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3 |
| Smiles | CC(C1CC2CC3(C1N(C2)CCC4(C3=NC5=C4C=C(C=C5)OC)O)C(=O)OC)O |
| 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 Dichotoma (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788172361150