16-Methoxytabersonine
PubChem CID: 443356
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ervamycine, 16-Methoxytabersonine, 27773-39-3, 11-Methoxytabersonine, CHEBI:769, methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate, methyl 16-methoxy-2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate, 1-methoxytabersonine, 16-methoxy-tabersonine, (-)-11-Methoxytabersonine, VX294XSR6T, (-)-11-Methoxytabersonine, 11-Methoxytabersonine, 16-Methoxytabersonine, CHEMBL1165751, DTXSID301032205, Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-16-methoxy-, methyl ester, (5alpha,12R,19alpha)-, HY-N3849, AKOS032962272, FS-9706, DA-52992, XE172909, CS-0024329, NS00094509, Q21099580, ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3,6,7-TETRADEHYDRO-16-METHOXY-, METHYL ESTER, (5.ALPHA.,12R,19.ALPHA.)-, Methyl(5alpha,12beta,19alpha)-16-methoxy-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CC=C9))))))))CC))))C=O)OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O3 |
| Scaffold Graph Node Bond Level | C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEXBRBWRPNGGEZ-FKBYEOEOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.993 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.339 |
| Synonyms | 11-methoxytabersonine, 16-methoxytabersonine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | 16-Methoxytabersonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.116702644444445 |
| Inchi | InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC |
| Nring | 5.0 |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Melodinus Tenuicaudatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all