14beta-Hydroxygelsedine
PubChem CID: 126023
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| Compound Synonyms | 14beta-Hydroxygelsedine, 14-hydroxy-gelsedine, 100482-87-9, 96681-54-8, 6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one, Spiro(3H-indole-3,7'(6'H)-(3,6)methano(1H)oxepino(4,3-b)pyrrol)-2(1H)-one, 2'-ethyl-2',3',3'a,4',8',8'a-hexahydro-9'-hydroxy-1-methoxy-, (2'R,3S,3'S,3'aS,6'S,8'aS,9'R)-, 14-Hydroxygelsedine, 6-ethyl-11-hydroxy-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undecane-2,3'-indole)-2'-one, Gelsedine, 14-hydroxy-, 14.beta.-Hydroxygelsedine, DTXSID40905545, SQDYBYDQXCTIFK-UHFFFAOYSA-N, 2'-Ethyl-9'-hydroxy-1-methoxy-2',3',3'a,4',8',8'a-hexahydro-1'H,6'H-spiro[indole-3,7'-[3,6]methanooxepino[4,3-b]pyrrol]-2(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCC3CC2CCC31 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | CCCNCCC5CO)CCC7)cccccc6NC9=O))OC))))))))))OC6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VUCHHGHARFHJBQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.559 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.537 |
| Synonyms | 14-hydroxygelsedine, 14β-hydroxy gelsedine |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, COC, cN(OC)C(C)=O |
| Compound Name | 14beta-Hydroxygelsedine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.6194482000000003 |
| Inchi | InChI=1S/C19H24N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,12-13,15-17,20,22H,3,8-9H2,1-2H3 |
| Smiles | CCC1C2C3COC(C2O)C4(CC3N1)C5=CC=CC=C5N(C4=O)OC |
| Nring | 6.0 |
| 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 Farfugium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all