6-[1-(5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl)propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
PubChem CID: 5317023
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCC2C1CCC1CC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | CONcccccc6CC9=O))CCN=CCCC8OCC96))))))CCCC=O)OCCC6CO)CC5C)))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCC2CCCC2C1CCC1NC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[1-(5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl)propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36N2O6 |
| Scaffold Graph Node Bond Level | O=C1OCC2CCCC2C1CCC1=NC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUEJGUJYZNAXBF-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.733 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.139 |
| Synonyms | elegansamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN=C(C)C, CO, COC, COC(C)=O, cN(OC)C(C)=O |
| Compound Name | 6-[1-(5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl)propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.257 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.178713000000002 |
| Inchi | InChI=1S/C29H36N2O6/c1-14-9-23(32)25-17(27(33)37-12-18(14)25)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3 |
| Smiles | CC1CC(C2C1COC(=O)C2CC(C)C3=NC4CC5(C6CC3C4CO6)C7=CC=CC=C7N(C5=O)OC)O |
| Nring | 8.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients