Vincadifformine
PubChem CID: 94255
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| Compound Synonyms | Vincadifformine, 3247-10-7, 6,7-Dihydrotabersonine, (+/-)-Vincadifformine, (-)-Vincadifformine, CHEBI:70507, Methyl 2,3-didehydroaspidospermidine-3-carboxylate, CHEMBL251690, SCHEMBL4660755, DTXSID20954218, GIGFIWJRTMBSRP-ACRUOGEOSA-N, EINECS 221-823-3, NSC785180, NSC815333, NSC-785180, NSC-815333, NS00093728, methyl (5S,12R,19S)-2,3-didehydroaspidospermidine-3-carboxylate, methyl (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine-3-carboxylate, (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine-3-carboxylic acid methyl ester, Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methyl ester, (5alpha,12beta,19alpha)-, Aspidospermidine-3-carboxylic acid, 2,3-didehydro-, methylester, (5alpha,12beta,19alpha)-, (5alpha,12beta,19alpha)-2,3-didehydro-aspidospermidine-3-carboxylic acid methyl ester (vinadifformine), methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-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))CCCN6CC9)))))))))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1R,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O2 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIGFIWJRTMBSRP-ACRUOGEOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.894 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.449 |
| Synonyms | vincadifformine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cNC(C)=C(C)C(=O)OC |
| Compound Name | Vincadifformine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| 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 | -4.1103962 |
| Inchi | InChI=1S/C21H26N2O2/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/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1 |
| Smiles | CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)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 Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 4. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vinca Minor (Plant) Rel Props:Reference:ISBN:9788172363093