4,21-Dehydrogeissoschizine
PubChem CID: 5280619
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| Compound Synonyms | 4,21-Dehydrogeissoschizine, 73385-56-5, 4,21-Dehydro-16E,19E-geissoschizine, Z3D2Q8C832, UNII-Z3D2Q8C832, methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate, CHEBI:17294, Corynanium, 4,16,17,19,20,21-hexadehydro-17-hydroxy-16-(methoxycarbonyl)-, (16E,19E)-, methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate, methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate, 1H-Indolo(2,3-a)quinolizin-5-ium, 3-ethylidene-2,3,6,7,12,12b-hexahydro-2-(1-(hydroxymethylene)-2-methoxy-2-oxoethyl)-, (2S-(2alpha(E),3E,12bbeta))-, 1H-INDOLO(2,3-A)QUINOLIZIN-5-IUM, 3-ETHYLIDENE-2,3,6,7,12,12B-HEXAHYDRO-2-(1-(HYDROXYMETHYLENE)-2-METHOXY-2-OXOETHYL)-, (2S-(2.ALPHA.(E),3E,12B.BETA.))-, 1H-Indolo[2,3-a]quinolizin-5-ium, 3-ethylidene-2,3,6,7,12,12b-hexahydro-2-[1-(hydroxymethylene)-2-methoxy-2-oxoethyl]-, [2S-[2alpha(E),3E,12bbeta]]-, methyl (Z)-2-((2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo(2,3-a)quinolizin-5-ium-2-yl)-3-hydroxyprop-2-enoate, methyl 2-((2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo(2,3-a)quinolizin-5-ium-2-yl)-3-hydroxyprop-2-enoate, methyl 2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate, C03677, SCHEMBL23658250, DTXSID90415063, Q19596766 |
|---|---|
| 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 | CC1CCC2C(CCC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)/C=CO))/[C@H]C[C@@H][N+]=C/C/6=C/C))))CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CCC2C3NC4CCCCC4C3CCN2C1 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[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 | C=C1C=[N+]2CCc3c([nH]c4ccccc34)C2CC1 |
| Inchi Key | CUHFIPBCFIPFJM-JXSBNBLESA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4,21-dehydrogeissoschizine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=[N+](C)C, COC(=O)/C(C)=CO, c[nH]c |
| Compound Name | 4,21-Dehydrogeissoschizine |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| 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/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 |
| Smiles | C/C=C\1/C=[N+]2CCC3=C([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)NC4=CC=CC=C34 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| 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