Raunescine
PubChem CID: 251566
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| Compound Synonyms | RAUNESCINE, Raunescine [MI], 3,4,5-Trimethoxybenzoyl methyl raunescate, NSC-72122, UNII-0063SJ21TG, 117-73-7, 0063SJ21TG, 3beta,20alpha-Yohimban-16beta-carboxylic acid, 17alpha,18beta-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate), Yohimban-16-carboxylic acid, 17-hydroxy-18-((3,4,5-trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, 3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 17.alpha.,18.beta.-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate), YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-18-((3,4,5-TRIMETHOXYBENZOYL)OXY)-, METHYL ESTER, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-, Raunescin, SCHEMBL7573540, DTXSID00922238, NSC72122, 3,5-Trimethoxybenzoyl methyl raunescate, Q27231324, 3.beta., 17.alpha.,18.beta.-dihydroxy-, methyl ester, 18-(3,4,5-trimethoxybenzoate), Methyl 17-hydroxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate, methyl (1R,15S,17R,18R,19S,20S)-18-hydroxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
|---|---|
| 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(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@@H][C@@H]O)[C@@H]C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)))))))))))))))))OC=O)cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-18-hydroxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H36N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGMYHMZSPHJQHL-UTYXIPFNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4838709677419355 |
| Logs | -4.999 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.396 |
| Synonyms | raunescine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cC(=O)OC, cOC, c[nH]c |
| Compound Name | Raunescine |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -5.672768707317075 |
| Inchi | InChI=1S/C31H36N2O8/c1-37-24-11-16(12-25(38-2)29(24)39-3)30(35)41-23-13-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28(23)34)31(36)40-4/h5-8,11-12,17,20,22-23,26,28,32,34H,9-10,13-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]([C@H]2O)C(=O)OC)NC6=CC=CC=C56 |
| 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 Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7 - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all