Nordihydrocapsaicin
PubChem CID: 168836
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| Compound Synonyms | Nordihydrocapsaicin, 28789-35-7, Nordihydrocapsacin, n-(4-hydroxy-3-methoxybenzyl)-7-methyloctanamide, Norhydrocapsaicin, N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyl-, UNII-RF657P8DA8, RF657P8DA8, EPA Pesticide Chemical Code 070707, 7-methyl nordihydrocapsaicin, DTXSID3042217, Octanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-, OCTANAMIDE, 7-METHYL-N-VANILLYL-, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-octanamide, N-((4-H ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide, Nordihydro Capsaicin, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyl-octanamide, 7-Methyl-N-vanillyl-octanamide, Norhydrocapsaicin, Nordihydrocapsaicin (Standard), SCHEMBL117622, 7-methyl-N-vanillyl-octanamide, DTXCID1022217, HY-N0449R, CHEBI:174101, VQEONGKQWIFHMN-UHFFFAOYSA-N, CS-D1183, HY-N0449, AKOS026673998, FN74342, AC-34346, DA-56253, MS-24202, 1ST157807, NS00021103, C20216, NORDIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM), Q2286631, NORDIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC], N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Capsaicins and Capsaicinoids, Phenylalanine-derived alkaloids |
| Deep Smiles | COcccCNC=O)CCCCCCC)C))))))))))ccc6O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Phenols |
| Description | Isolated from the pungent principle of red pepper (Capsicum annuum). Nordihydrocapsaicin is found in many foods, some of which are herbs and spices, pepper (c. annuum), italian sweet red pepper, and green bell pepper. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H27NO3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQEONGKQWIFHMN-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.271 |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Logd | 3.635 |
| Synonyms | 7-methyl nordihydrocapsaicin, N-((4-H Ydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide, N-((4-Hydroxy-3-methoxyphenyl)methyl)-7-methyl-octanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, 9CI, Nordihydrocapsacin, Nordihydrocapsaicin, Octanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-7-methyl-, 7-Methyl nordihydrocapsaicin, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide, 9ci, 8-nordihydrocapsaicin, nordihydrocapsaicin |
| Esol Class | Soluble |
| Functional Groups | CNC(C)=O, cO, cOC |
| Compound Name | Nordihydrocapsaicin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 293.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 293.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6453519714285707 |
| Inchi | InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) |
| Smiles | CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Baccatum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Capsicum Festigiatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Capsicum Minimum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Capsicum Tetragonum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075