Tetrahydroalstonine
PubChem CID: 72340
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tetrahydroalstonine, 6474-90-4, Alstonine, tetrahydro-, Alstonine, 3,4,5,6-tetrahydro-, EINECS 229-331-0, NSC 72115, BRN 0097270, CHEBI:9479, 6U62R2Y5Y2, (-)-Tetrahydroalstonine, Alstonine, 3,4,5,6-tetrahydro-, (3alpha)-, UNII-6U62R2Y5Y2, 4-27-00-07926 (Beilstein Handbook Reference), NSC-72115, methyl (20alpha)-16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylate, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha,20-alpha)-, methyl (19alpha,20alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate, 4H-INDOLO(2,3-A)PYRANO(3,4-G)QUINOLIZINE-1-CARBOXYLIC ACID, 4A,5,7,8,13,13B,14,14A-OCTAHYDRO-4-METHYL-, METHYL ESTER, (4S,4AS,13BS,14AS)-, Alstonine, 3,4,5,6-tetrahydro-, (3.alpha.)-, Methyl (19alpha,20alpha)-16,17-didehydro-19-methyloxayohimban-16-carboxylate, SCHEMBL564502, CHEMBL498734, Alstonine, 3,4,5,6-tetrahydro, DTXSID201020629, HY-N1163, BDBM50407156, PDSP2_001642, AKOS037515397, CCG-208423, FT74459, (3alpha)-3,4,5,6-Tetrahydroalstonine, NCGC00163632-01, DA-58436, MS-25467, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19.alpha.,20.alpha.)-, CS-0016454, NS00082054, (3.ALPHA.)-3,4,5,6-TETRAHYDROALSTONINE, Q27108406, 815B4D52-2710-4B1D-B671-7CCBD7EC8A81, 16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid, methyl ester, 229-331-0, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19alpha,20alpha)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type, Yohimbine-like alkaloids |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P10635, Q72547, Q03164, Q9NUW8, O97447, Q92830, Q9UBT6, O42275, P81908, P08908 |
| Iupac Name | methyl (1S,15S,16S,20S)-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 |
| Class | Yohimbine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT110, NPT50 |
| Xlogp | 2.7 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRTOGORTSDXSFK-DLLGKBFGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -2.893 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.362 |
| Synonyms | Methyl (20alpha)-16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylate, Methyl (20a)-16,17-didehydro-19a-methyl-18-oxayohimban-16-carboxylate, Methyl (20a)-16,17-didehydro-19a-methyl-18-oxayohimban-16-carboxylic acid, Methyl (20alpha)-16,17-didehydro-19alpha-methyl-18-oxayohimban-16-carboxylic acid, Methyl (20α)-16,17-didehydro-19α-methyl-18-oxayohimban-16-carboxylate, Methyl (20α)-16,17-didehydro-19α-methyl-18-oxayohimban-16-carboxylic acid, (3b)-Stigmastan-3-ol, (3beta)-Stigmastan-3-ol, (3beta,5alpha)-Stigmastan-3-ol, 24-alpha-Ethylcholestanol, 24a-Ethylcholestanol, 4a-Methyl-5a,14a-lumistan-3b-ol, 4a-Methylcampestanol, 5,6-dihydro-b-Sitosterol, 5,6-dihydro-beta-Sitosterol, 5a-Stigmastan-3b-ol, 5alpha-Stigmastan-3beta-ol, b-Sitostanol, beta-dihydro-Sitosterol, beta-Sitostanol, dihydro-b-Sitosterol, dihydro-beta-Sitosterol, Dihydrositosterin, Dihydrositosterol, Fucostanol, Sitostanol, Spinastanol, Stigmastan-3-ol, Stigmastane-3-beta-ol, 24 alpha-Ethyl-5 alpha-cholestan-3 beta-ol, Stigmastanol, (3beta,5beta,24S)-isomer, 24 alpha-Ethyl-5 beta-cholestan-3 alpha-ol, Stigmastanol, tatrahydroalstonine, tetrahydroalstonine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, c[nH]c |
| Compound Name | Tetrahydroalstonine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8817446461538467 |
| Inchi | InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Yohimbine alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 3. Outgoing r'ship
FOUND_INto/from Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mitragyna Parvifolia (Plant) Rel Props:Reference:ISBN:9788185042084 - 6. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7 - 8. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150 - 9. Outgoing r'ship
FOUND_INto/from Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042138 - 10. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Vinca Major (Plant) Rel Props:Reference:ISBN:9780387706375