2beta,3alpha-Dihydrotabersonine
PubChem CID: 585100
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| Compound Synonyms | 2,3-Dihydrotabersonine, 2.beta.,3.alpha.-Dihydrotabersonine, KLPWBLUBMBDQRI-UHFFFAOYSA-N, Methyl 6,7-didehydroaspidospermidine-3-carboxylate #, Aspidospermidine-3-carboxylic acid, 6,7-didehydro-, methyl ester, (2.beta.,3.beta.,5.alpha.,12.beta.,19.alpha.)- |
|---|---|
| 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)CCCCC))C=CCNC6CC%10Ncc5cccc6))))))))CC5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Plumeran-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24 |
| Inchi Key | KLPWBLUBMBDQRI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (2r,3s)-2,3-dihydrotabersonine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC, CN(C)C, COC(C)=O, cNC |
| Compound Name | 2beta,3alpha-Dihydrotabersonine |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/h4-9,14,17,19,22H,3,10-13H2,1-2H3 |
| Smiles | CCC12CC(C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC |
| 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