Reserpic acid
PubChem CID: 65747
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Reserpic acid, Reserpinolic acid, 83-60-3, UNII-K6L9W0QP1W, K6L9W0QP1W, CHEBI:46690, NSC 81463, NSC-81463, RESERPIC ACID [MI], CHEMBL411716, DTXSID50232112, NSC81463, (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid, (3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylic acid, 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, Yohimban-16-carboxylic acid, 18-hydroxy-11,17-dimethoxy-, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-, Yohimban-16-carboxylic acid, 18-hydroxy-11,17-dimethoxy-, (3beta,16beta,17alpha,18beta,20alpha)-, Reserpinolate, Reserpinsaure, Reserpate, Prestwick0_000984, Prestwick1_000984, Prestwick2_000984, Prestwick3_000984, BSPBio_001047, SCHEMBL571464, SPBio_002948, BPBio1_001153, DTXCID50154603, BDBM50374533, FR65662, NCI60_041786, AB00514690, Q1690907, 3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, BRD-K32755366-003-03-4, 18b-Hydroxy-11,17a-dimethoxy-3b,20a-yohimban-16b-carboxylate, 18b-Hydroxy-11,17a-dimethoxy-3b,20a-yohimban-16b-carboxylic acid, 18beta-Hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-(8CI), Yohimban-16-carboxylic acid, 18-hydroxy-11,17-dimethoxy-, (3beta,16beta,17alpha,18beta,20alpha)-(9CI), Yohimban-16-carboxylic acid,17-dimethoxy-, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.0 |
| 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 | CO[C@H][C@H]O)C[C@H][C@@H][C@@H]6C=O)O)))C[C@H]NC6)CCcc6[nH]cc5cccc6)OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-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 | -0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Inchi Key | JVHNBFFHWQQPLL-WOXROFTLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | reserpic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CN(C)C, CO, COC, cOC, c[nH]c |
| Compound Name | Reserpic acid |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| 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/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1 |
| Smiles | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)O)NC5=C4C=CC(=C5)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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075