(20S)-2,16-Didehydro-20-hydroxycuran-17-oic acid methyl ester
PubChem CID: 542099
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| Compound Synonyms | Lochneridin, (20S)-2,16-Didehydro-20-hydroxycuran-17-oic acid methyl ester, 3.beta.,7.alpha.,15.beta.-Akuammicine, 19,20-dihydro-20.beta.-hydroxy-, Methyl 20-hydroxy-2,16-didehydrocuran-17-oate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | COC=O)C=CNccC5CCC9CO)CC))CN6CC9)))))))))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-ethyl-12-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O3 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCC1CC23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DGKIJZKKTDPACC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 3.0 |
| Synonyms | lochneridine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cNC(C)=C(C)C(=O)OC |
| Compound Name | (20S)-2,16-Didehydro-20-hydroxycuran-17-oic acid methyl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.1902226000000007 |
| Inchi | InChI=1S/C20H24N2O3/c1-3-19(24)11-22-9-8-20-12-6-4-5-7-14(12)21-17(20)16(18(23)25-2)13(19)10-15(20)22/h4-7,13,15,21,24H,3,8-11H2,1-2H3 |
| Smiles | CCC1(CN2CCC34C2CC1C(=C3NC5=CC=CC=C45)C(=O)OC)O |
| 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:Source_db:cmaup_ingredients;npass_chem_all