Horhammerinine
PubChem CID: 269014
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Horhammerinine, methyl 12-(1-hydroxyethyl)-5-methoxy-14-oxa-8,17-diazahexacyclo(10.7.1.01,9.02,7.013,15.017,20)icosa-2(7),3,5,9-tetraene-10-carboxylate, methyl 12-(1-hydroxyethyl)-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate, NSC109534, NSC-109534, 19459-05-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COcccccc6)NC=CCCCC96CCN5CCC9O3)))))))))CO)C))))C=O)OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 12-(1-hydroxyethyl)-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O5 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 |
| Inchi Key | JHLKAIJXPRFWJH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | horhammerinine |
| Esol Class | Soluble |
| Functional Groups | CC1OC1C, CN(C)C, CO, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | Horhammerinine |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O5/c1-11(25)22-9-13(19(26)28-3)17-21(14-5-4-12(27-2)8-15(14)23-17)6-7-24(20(21)22)10-16-18(22)29-16/h4-5,8,11,16,18,20,23,25H,6-7,9-10H2,1-3H3 |
| Smiles | CC(C12CC(=C3C4(C1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)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:Reference:ISBN:9788172361150