Rauvanin
PubChem CID: 201052
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| Compound Synonyms | Rauvanine, 3148-42-3, Rauvanin, 10,11-Dimethoxy-19-methyl-16,17-didehydrooxayohimban-16-carboxylic acid methyl ester, methyl (1S,15R,16R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, Methyl (1S,15R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, Dimethoxy-10,11 carbomethoxy-16 hetero yohimbane-3-alpha,15-alpha,19-alpha,20-beta [French], Oxayohimban-16-carboxylic acid, 16,17-didehydro-10,11-dimethoxy-19-methyl-, methyl ester, SCHEMBL17088377, 10,11-Dimethoxy-19beta-methyl-16,17-didehydro-18-oxayohimban-16-carboxylic acid methyl ester, AKOS040753709, Dimethoxy-10,11 carbomethoxy-16 hetero yohimbane-3-alpha,15-alpha,19-alpha,20-beta |
|---|---|
| Topological Polar Surface Area | 73.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15R,16R,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FGWJRZQNNZVCHR-FERZIJSQSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.371 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.432 |
| Compound Name | Rauvanin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.050113200000002 |
| Inchi | InChI=1S/C23H28N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16,19,24H,5-7,10H2,1-4H3/t12-,14+,16-,19+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Vomitoria (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Canescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Densiflora (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Hookeri (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Rauvolfia Micrantha (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Pentina (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Rauvolfia Sumatrana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Reference: