Isoraunescine
PubChem CID: 251565
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| Compound Synonyms | ISORAUNESCINE, Isoraunescin, NSC72121, 483-07-8, NSC 72121, Yohimban-16-carboxylic acid, 18-hydroxy-17-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, CHEMBL503839, BDBM50480324, NSC-72121, methyl hydroxy-(3,4,5-trimethoxybenzoyl)oxy-[?]carboxylate, 3.beta., 17.alpha.,18.beta.-dihydroxy-, methyl ester, 17-(3,4,5-trimethoxybenzoate), Yohimban-16-carboxylic acid, 18-hydroxy-17-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CC3CCC4C5CCCCC5CC4C3CC2C1)C1CCCCC1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@@H][C@@H]OC=O)cccOC))ccc6)OC)))OC))))))))[C@H]O)C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(OC1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-18-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H36N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CN3CCc4c([nH]c5ccccc45)C3CC2C1)c1ccccc1 |
| Inchi Key | ULKKVMYTACUXQA-UTYXIPFNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | isoraunescine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cC(=O)OC, cOC, c[nH]c |
| Compound Name | Isoraunescine |
| Exact Mass | 564.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.247 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 564.6 |
| 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/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)O[C@H]2[C@@H](C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]2C(=O)OC)NC6=CC=CC=C56)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 Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279