Tabersonine
PubChem CID: 20485
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| Compound Synonyms | Tabersonine, 4429-63-4, Tabersonin, (-)-Tabersonine, EINECS 224-615-0, BRN 0050163, MN955K48NB, CHEBI:16776, DTXSID30196102, 4-25-00-00997 (Beilstein Handbook Reference), Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5alpha,12beta,19alpha)-, (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, methyl ester, methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate, methyl 2,3,6,7-tetradehydro-5alpha,12beta,19alpha-aspidospermidine-3-carboxylate, Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5.alpha.,12.beta.,19.alpha.)-, Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetrahydro-, methyl ester, (5-alpha,12-beta,19-alpha)-, 1H-INDOLIZINO(8,1-CD)CARBAZOLE-5-CARBOXYLIC ACID, 3A-ETHYL-3A,4,6,11,12,13A-HEXAHYDRO-, METHYL ESTER, ASPIDOSPERMIDINE-3-CARBOXYLIC ACID, 2,3,6,7-TETRADEHYDRO-, METHYL ESTER, (5.ALPHA.,12R,19.ALPHA.)-, methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate, Methyl (3aR,3a1S,10bR)-3a-ethyl-3a,3a1,4,6,11,12-hexahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate, methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2,4,6,9,13-pentaene-10-carboxylate, UNII-MN955K48NB, SCHEMBL829379, CHEMBL2011511, Tabersonine, >=95% (HPLC), DTXCID00118593, FNGGIPWAZSFKCN-ACRUOGEOSA-N, HMS3887M03, HY-N1431, MFCD28140545, NSC815334, s9427, AKOS015896776, CCG-267873, FT27985, NSC-815334, NCGC00488792-01, 3a-Ethyl-3a,4,6,11,12,13a-hexahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylic Acid Methyl Ester, AC-26458, Aspidospermidine-3-carboxylic acid, 2,3,6,7-tetradehydro-, methyl ester, (5alpha,12R,19alpha)-, DA-58232, CS-0016859, NS00031405, C09244, Q21099578, Methyl (5a,12b,19a)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate, (5a,12b,19a)-2,3,6,7-Tetradehydroaspidospermidine-3-carboxylate, methyl ester, (5a,12b,19a)-2,3,6,7-Tetradehydroaspidospermidine-3-carboxylic acid, methyl ester, (5alpha,12beta,19alpha)-2,3,6,7-Tetradehydroaspidospermidine-3-carboxylate, methyl ester, Methyl (5a,12b,19a)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, Methyl (5alpha,12beta,19alpha)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, Methyl (5I+-,12I2,19I+-)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate, Methyl (5I+-,12I2,19I+-)-2,3,6,7-tetradehydroaspidospermidine-3-carboxylic acid, Methyl(5alpha,19alpha)-16-methoxy-8-oxo-2,3,6,7-tetradehydroaspidospermidine-3-carboxylate, (5?,12?,19?)-2,3,6,7-Tetradehydro-aspidospermidine-3-carboxylic acid methyl ester, Tabersonin, 21217-98-1, 224-615-0, methyl(1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))C=CCN6CC9)))))))))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC=C3Nc4ccccc4C34CCN(C1)C24 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNGGIPWAZSFKCN-ACRUOGEOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.63 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.123 |
| Synonyms | tabersonine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, cNC(C)=C(C)C(=O)OC |
| Compound Name | Tabersonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| 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 | -4.028597000000001 |
| Inchi | InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)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 Hemsleyanus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300