Dihydrocapsaicin
PubChem CID: 107982
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| Compound Synonyms | Dihydrocapsaicin, 19408-84-5, N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide, 6,7-Dihydrocapsaicin, dihydro capsaicin, 8-Methyl-N-vanillylnonanamide, Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, CCRIS 1589, CHEBI:46932, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide, 8-methyl dihydrocapsaicin, Nonanamide, 8-methyl-N-vanillyl-, UNII-W9BV32M08A, BRN 2815150, 8-methyl-N-vanillyl-nonanamide, W9BV32M08A, N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methylnonanamide, MFCD00057794, CAPSAICIN, DIHYDRO-, DTXSID4041864, Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, TNP00314, DIHYDROCAPSAICIN (USP-RS), DIHYDROCAPSAICIN [USP-RS], SR-01000075976, Dihydrocapsacine, Dihydrocapsaicin, Nonanamide, 8-methyl-N-vanillyl- (7CI,8CI), 6,7-Dihydrocapsaicin, Capsaicin, dihydro-, Dihydrocapsaicin, N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide, 8-Methyl-N-vanillylnonanamide, 6,7-Dihydrocapsaicin, Dihydrocapsaicin,(S), Lopac-M-1022, Dihydrocapsaicin (Standard), Lopac0_000782, MLS002153458, Dihydro capsaicin - Synthetic, SCHEMBL119080, CHEMBL311158, DTXCID2021864, HY-N0361R, HMS2232L10, HMS3262M06, HMS3371M21, HMS3649N17, BCP09851, HY-N0361, Dihydrocapsaicin, analytical standard, Tox21_500782, BDBM50231198, STL570272, ZB1859, AKOS016009558, Dihydro capsaicin - Natural extraction, CCG-204867, FD74977, LP00782, SDCCGSBI-0050760.P002, NCGC00015645-01, NCGC00015645-02, NCGC00015645-03, NCGC00015645-04, NCGC00015645-05, NCGC00015645-06, NCGC00015645-13, NCGC00094119-01, NCGC00094119-02, NCGC00094119-03, NCGC00261467-01, 1ST40113, AC-23369, AS-77558, SMR001230817, DB-044848, CS-0008911, EU-0100782, NS00015067, S9086, Dihydrocapsaicin, from Capsicum sp., >=85%, C16952, M 1022, DIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM), Q5276422, SR-01000075976-1, SR-01000075976-6, DIHYDROCAPSAICIN (CONSTITUENT OF CAPSICUM) [DSC], N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-Nonanamide, Dihydrocapsaicin, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| 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)CCCCCCCC)C)))))))))))ccc6O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenols |
| Description | Potential nutriceutical Dihydrocapsaicin is a capsaicinoid and analog and congener of capsaicin in chili peppers (Capsicum). Like capsaicin it is an irritant. Dihydrocapsaicin accounts for about 22% of the total capsaicinoids mixture and has about the same pungency as capsaicin. Pure dihydrocapsaicin is a lipophilic colorless odorless crystalline to waxy compound. It is soluble in dimethyl sulfoxide and 100 % ethanol. Dihydrocapsaicin is found in many foods, some of which are green bell pepper, pepper (c. frutescens), pepper (c. annuum), and yellow bell pepper. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O35433, n.a., P02791, P16473, P25779, P33261, Q01453, Q194T2, Q03164, P15917, P00811, P54132, Q6W5P4, P10635, P08684, P11712, P06746, P04062, P21728, Q99549, Q96KQ7, P83916, P05177, O89049, Q9UNA4, Q12809, O94782, O75496, Q13526, Q9NUW8, O95398, Q8NER1 |
| Iupac Name | N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT210, NPT213, NPT796, NPT58, NPT1416, NPT110, NPT109, NPT212, NPT59, NPT208 |
| Xlogp | 4.4 |
| Superclass | Benzenoids |
| Subclass | Phenols and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H29NO3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJQPQKLURWNAAH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.425 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | 3.857 |
| Synonyms | 6,7-Dihydrocapsaicin, 8-methyl dihydrocapsaicin, 8-Methyl-N-vanillyl-nonanamide, 8-METHYL-N-VANILLYLNONANAMIDE, Dihydrocapsacine, Dihydrocapsaicin, N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methyl-nonanamide, N-((4-Hydroxy-3-methoxyphenyl)methyl)-8-methylnonanamide, N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide, Nonanamide, 8-methyl-N-vanillyl-, Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-, 8-Methyl-N-vanillylnonanamide, 8-Methyl dihydrocapsaicin, N-(4-Hydroxy-3-methoxybenzyl)-8-methylnonanamide, dihydrocapsaicin |
| Substituent Name | Methoxyphenol, Methoxybenzene, Phenylmethylamine, Phenol ether, Benzylamine, Anisole, Aralkylamine, Alkyl aryl ether, Fatty acyl, N-acyl-amine, Fatty amide, Secondary carboxylic acid amide, Carboxamide group, Ether, Carboxylic acid derivative, Carboxylic acid amide, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CNC(C)=O, cO, cOC |
| Compound Name | Dihydrocapsaicin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 307.4 |
| 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 | -4.419008981818181 |
| Inchi | InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) |
| Smiles | CC(C)CCCCCCC(=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;npass_chem_all