Piperolactam D
PubChem CID: 14039008
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| Compound Synonyms | Piperolactam D, 116084-93-6, 1-Hydroxy-2,3-dimethoxydibenz[cd,f]indol-4(5H)-one, CHEBI:174802, DTXSID901229282, AKOS040736251, NCGC00384743-01!, 1-Hydroxy-2,3-dimethoxydibenz[cd,f]indol-4(5H)-one, 9CI, 10-Amino-2,3-dimethoxy-4-hydroxyphenanthrene-1-carboxylic acid lactam, 15-hydroxy-13,14-dimethoxy-10-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one, 15-hydroxy-13,14-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C3CCCC1C23 |
| Np Classifier Class | Aporphine alkaloids |
| Deep Smiles | COccOC))cC=O)Ncc5cc9O))cccccc6c%10 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Aristolactams |
| Description | Alkaloid from the roots of Piper longum (long pepper),. Piperolactam D is found in herbs and spices. |
| Scaffold Graph Node Level | OC1NC2CC3CCCCC3C3CCCC1C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 15-hydroxy-13,14-dimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one |
| Prediction Hob | 1.0 |
| Class | Aristolactams |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO4 |
| Scaffold Graph Node Bond Level | O=C1Nc2cc3ccccc3c3cccc1c23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHKYZFGDNGACRM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -5.621 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.766 |
| Synonyms | 1-Hydroxy-2,3-dimethoxydibenz[cd,f]indol-4(5H)-one, 9CI, 10-Amino-2,3-dimethoxy-4-hydroxyphenanthrene-1-carboxylic acid lactam, Piperolactam D, 1-Hydroxy-2,3-dimethoxydibenz[CD,F]indol-4(5H)-one, 9ci, piperolactam d, piperolactam d(10-amino-2-hydroxy-3,4-dimethoxyphenanthrene-1-carboxylic acid lactam) |
| Esol Class | Soluble |
| Functional Groups | cNC(c)=O, cO, cOC |
| Compound Name | Piperolactam D |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 295.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.28403189090909 |
| Inchi | InChI=1S/C17H13NO4/c1-21-15-13-12-10(18-17(13)20)7-8-5-3-4-6-9(8)11(12)14(19)16(15)22-2/h3-7,19H,1-2H3,(H,18,20) |
| Smiles | COC1=C2C3=C(C4=CC=CC=C4C=C3NC2=O)C(=C1OC)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aristolactams |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Couroupita Guianensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Piper Attenuatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Piper Bantamense (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Piper Longum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19809914