methyl (1S,10S,12S,13E)-13-ethylidene-4-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
PubChem CID: 21627987
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC34CC1CC2C3CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)CCO))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))ccO)cc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CC2C3NC1CCCCC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1S,10S,12S,13E)-13-ethylidene-4-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O4 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 |
| Inchi Key | CPAUEKXFXGFLCO-ZQSVSWEOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 10-hydroxy desacetyl-akuammiline, 10-hydroxy-deacetylakuammiline, 10-hydroxy-desacetyl-akuammiline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, COC(C)=O, cN=C(C)C, cO |
| Compound Name | methyl (1S,10S,12S,13E)-13-ethylidene-4-hydroxy-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O4/c1-3-12-10-23-7-6-20-15-8-13(25)4-5-16(15)22-18(20)17(23)9-14(12)21(20,11-24)19(26)27-2/h3-5,8,14,17,24-25H,6-7,9-11H2,1-2H3/b12-3-/t14-,17-,20+,21?/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34C5=C(C=CC(=C5)O)N=C3[C@@H]2C[C@@H]1C4(CO)C(=O)OC |
| 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