4,21-Dehydrocorynantheine aldehyde
PubChem CID: 11953961
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| Compound Synonyms | 4,21-Dehydrocorynantheine aldehyde, 85925-15-1, C11679, methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate, CHEBI:1737, DTXSID20474628, Q27105501, methyl (Z)-2-[(2S,3R,12bS)-3-vinyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxy-prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Carboline alkaloids |
| Deep Smiles | C=C[C@H]C=[N+]CCcc[C@@H]6C[C@@H]%10/C=C/O))/C=O)OC)))))))[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (Z)-2-[(2S,3R,12bS)-3-ethenyl-2,3,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H23N2O3+ |
| Scaffold Graph Node Bond Level | C1=[N+]2CCc3c([nH]c4ccccc34)C2CCC1 |
| Inchi Key | ALAYFJAHDKALQW-AXHNFQJDSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4,21-dehydrocorynantheine aldehyde |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC(=O)/C(C)=CO, C[N+](C)=CC, c[nH]c |
| Compound Name | 4,21-Dehydrocorynantheine aldehyde |
| Exact Mass | 351.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 351.171 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 |
| Smiles | COC(=O)/C(=C\O)/[C@H]1C[C@H]2C3=C(CC[N+]2=C[C@@H]1C=C)C4=CC=CC=C4N3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| 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