Isorauhimbinic acid
PubChem CID: 12304067
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| Compound Synonyms | Isorauhimbinic acid, CHEMBL465592, DTXSID901209228, BDBM50269441, 483-05-6, (3I(2),16I(2),17I+/-,20I+/-)-17-Hydroxyyohimban-16-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | OC=O)[C@@H][C@@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P11387 |
| Iupac Name | (1R,15S,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Inchi Key | AADVZSXPNRLYLV-IIIYPXSQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isorauhimbinic acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CN(C)C, CO, c[nH]c |
| Compound Name | Isorauhimbinic acid |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14+,16-,17+,18+/m1/s1 |
| Smiles | C1C[C@@H]([C@H]([C@@H]2[C@H]1CN3CCC4=C([C@H]3C2)NC5=CC=CC=C45)C(=O)O)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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7