Homodihydrocapsaicin
PubChem CID: 3084336
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| Compound Synonyms | homodihydrocapsaicin, Homodihydrocapsaicin I, 20279-06-5, n-(4-hydroxy-3-methoxybenzyl)-9-methyldecanamide, UNII-QE35S0T20Z, N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, QE35S0T20Z, Decanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-9-methyl-, DECANAMIDE, 9-METHYL-N-VANILLYL-, Decanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyl-, Dihydro Homocapsaicin I, SCHEMBL1870592, N-(vanillyl)-9-methyldecanamide, DTXSID30174127, AKDLSISGGARWFP-UHFFFAOYSA-N, CHEBI:174344, HY-N5082, AKOS028111714, DA-74256, MS-24760, 1ST158333, CS-0032400, NS00094666, E80599, Q5891091, N-((4-Hydroxy-3-methoxyphenyl)methyl)-9-methyl-Decanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, 9CI, 9-Methyl-N-vanillyl-decanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, Homodihydrocapsaicin, Homodihydrocapsaicin I, N-(4-Hydroxy-3-methoxybenzyl)-9-methyldecanamide |
|---|---|
| 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)CCCCCCCCC)C))))))))))))ccc6O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenols |
| Description | Isolated from the pungent principle of red pepper (Capsicum annuum). Homodihydrocapsaicin is found in many foods, some of which are pepper (c. annuum), yellow bell pepper, pepper (c. frutescens), and green bell pepper. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| 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]-9-methyldecanamide |
| Prediction Hob | 0.0 |
| Class | Phenols |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.0 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H31NO3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKDLSISGGARWFP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -3.554 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | 4.039 |
| Synonyms | Decanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-9-methyl-, Dibenzofuran-3-ol, Homodihydrocapsaicin, N-((4-Hydroxy-3-methoxyphenyl)methyl)-9-methyl-decanamide, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, 9CI, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanamide, 9ci, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-9-methyldecanimidate, homodihydrocapsaicin |
| Esol Class | Moderately soluble |
| Functional Groups | CNC(C)=O, cO, cOC |
| Compound Name | Homodihydrocapsaicin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.23 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 321.5 |
| 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 | -4.771401678260869 |
| Inchi | InChI=1S/C19H31NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h11-13,15,21H,4-10,14H2,1-3H3,(H,20,22) |
| Smiles | CC(C)CCCCCCCC(=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 Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all