ITCMDBv1
IngredientID 17094

Dihydrocapsaicin

C18H29NO3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 8Ingredient: 1Reference: 1Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17094
Core Entity Id
22171
Source Entity Count
1
Preferred Name
Dihydrocapsaicin
Name En
Pubchem Id
107982
Smiles Canonical
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Molecular Formula
C18H29NO3
Molecular Weight
307.4340
Inchikey
XJQPQKLURWNAAH-UHFFFAOYSA-N
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)
Isomeric Smiles
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Cas Id
Ob Score
47.0706
Mol Logp
4.0136
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
10
Drug Likeness
0.6420
Polar Surface Area
58.5600
Molecular Volume
280.9100
Alogp
4.3540

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Dihydro Capsaicin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocapsacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrocapsacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocapsacine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocapsacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocapsacine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrocapsaicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocapsaicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrocapsaicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrocapsaicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
辣椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bush Redpepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19408-84-5
Role
alias
Source
TCMBank
Preferred
No
Name
19408-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
19408-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydrocapsaicin
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydrocapsaicin
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydrocapsaicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methyl-N-vanillylnonanamide
Role
alias
Source
TCMBank
Preferred
No
Name
8-Methyl-N-vanillylnonanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methyl-N-vanillylnonanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
A813700
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2815150
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1589
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1589
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1589
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:46932
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:46932
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:46932
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrocapsacine
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrocapsaicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrocapsaicin
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100782
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-M-1022
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000782
Role
alias
Source
TCMBank
Preferred
No
Name
M1022_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-hydroxy-3-methoxy-benzyl)-8-methyl-pelargonamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(3-methoxy-4-oxidanyl-cyclohexa-2,4-dien-1-yl)methyl]-8-methyl-non-6-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-Hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-hydroxy-3-methoxy-1-cyclohexa-2,4-dienyl)methyl]-8-methyl-6-nonenamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00015645-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015645-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094119-02
Role
alias
Source
TCMBank
Preferred
No
Name
Nonanamide, 8-methyl-N-vanillyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
ST057532
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00314
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02522581
Role
alias
Source
TCMBank
Preferred
No
Name
dihydro capsaicin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dihydro CapsaicinDihydrocapsacine辣椒LA JIAOBush Redpepper19408-84-56,7-Dihydrocapsaicin8-Methyl-N-vanillylnonanamideA813700BRN 2815150CCRIS 1589CHEBI:46932EU-0100782Lopac-M-1022Lopac0_000782M1022_SIGMAN-(4-hydroxy-3-methoxy-benzyl)-8-methyl-pelargonamideN-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamideN-[(3-methoxy-4-oxidanyl-cyclohexa-2,4-dien-1-yl)methyl]-8-methyl-non-6-enamideN-[(4-Hydroxy-3-methoxy-phenyl)methyl]-8-methyl-nonanamideN-[(4-hydroxy-3-methoxy-1-cyclohexa-2,4-dienyl)methyl]-8-methyl-6-nonenamideN-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamideNCGC00015645-01NCGC00015645-02NCGC00094119-02Nonanamide, 8-methyl-N-vanillyl-Nonanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl- (9CI)Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-ST057532TNP00314ZINC02522581

Cross References

Trusted external identifiers retained for this final record.

Cas
19408-84-5
Hit
C0022
Herb
HBIN023827HBIN023828
Npass
NPC218530NPC29724
Tcmid
301185552
Tcmsp
MOL008698
Sym Map
SMIT09935SMIT15060SMIT19066SMIT23560
Pub Chem
107982
Tcmbank
TCMBANKIN022006TCMBANKIN023903TCMBANKIN059258
Etcm Ingredient
Dihydrocapsacine
Itcmdb Generated
ITX-INGREDIENT-2E6DAA862DF8ITX-INGREDIENT-543318C0078FITX-INGREDIENT-A515048EA86AITX-INGREDIENT-BF19ACA818AEITX-INGREDIENT-FB13421367F8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.69784
Jx
2.11449
Jy
2.19681
Bic
0.7867
Cic
0.76158
Phi
8.78224
Sic
0.82921
Log D
4.35
Sc 0
22
Sc 1
22
Sc 2
27
Type
Other ingredientsQC ingredients
Alog P
4.354
Chi 0
16.372
Chi 1
10.5241
Chi 2
8.89262
In Ch I
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)
Mol Wt
307.434
Pmi X
59.9162
Energy
14.66
Sc 3 C
5
Sc 3 P
29
Smiles
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OCc1(OC([H])([H])[H])c([H])c(C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1O[H]
Zagreb
98
Chi 3 C
1.30341
Chi 3 P
6.29156
Chi V 0
14.0229
Chi V 1
8.15174
Chi V 2
6.12966
Kappa 1
20.0454
Kappa 2
11.5226
Kappa 3
9.03686
Mol Log P
4.013600000000003
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
88.914
Chi 3 Ch
0
Dipole X
5.22283
Dipole Y
1.94183
Dipole Z
-0.05092
Iac Mean
1.34507
In Ch Ikey
XJQPQKLURWNAAH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.0706288147.071
Suppress
01
Tcm Name
辣椒
Admet Bbb
0.245
Chi V 3 C
0.72174
Chi V 3 P
3.66912
Es Sum D O
11.786
Es Sum T N
0
E Adj Equ
244.243
E Adj Mag
310.764
Hba Count
2
Hbd Count
2
Iac Total
68.5987
Jurs Rasa
0.79367
Jurs Rncg
0.19285
Jurs Rncs
9.25742
Jurs Rpcg
0.40657
Jurs Rpcs
3.43691
Jurs Rpsa
0.20632
Jurs Sasa
577.89
Jurs Tasa
458.658
Jurs Tpsa
119.232
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
95.4326
Shadow Xz
64.456
Shadow Yz
23.1553
Shadow Nu
4.80417
Tcm Name2
LA JIAO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/2309.mol2/TCM_database/2007_3d_all/05553.mol2
Reference
6, 156, 15, 1521, 5508
Chi V 3 Ch
0
Dipole Mag
5.57237
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.521
Es Sum Ss O
5.048
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6585
Kappa 2 Am
10.355
Kappa 3 Am
8.00053
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.097
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.454
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.079
Es Sum S Ch3
5.994
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.902
Es Sum Sss N
0
Jurs Dpsa 1
-296.754
Jurs Dpsa 3
60.5676
Jurs Fnsa 1
0.75675
Jurs Fnsa 2
-1.40552
Jurs Fnsa 3
-0.09181
Jurs Fpsa 1
0.24324
Jurs Fpsa 2
0.12679
Jurs Fpsa 3
0.013
Jurs Pnsa 1
437.322
Jurs Pnsa 2
-812.236
Jurs Pnsa 3
-53.0504
Jurs Ppsa 1
140.568
Jurs Ppsa 3
7.51716
Jurs Wnsa 1
252.724
Jurs Wnsa 2
-469.383
Jurs Wnsa 3
-30.6573
Jurs Wpsa 1
81.233
Jurs Wpsa 3
4.34409
Num Pi Bonds
0
Tcm Name En
Bush Redpepper
Admet Psa 2 D
59.856
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.845
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.769
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.354
Admet Ext Ppb
-5.20975
Drug Likeness
0.642
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
29
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
4.57842
Shadow Xyfrac
0.60791
Shadow Xzfrac
0.7308
Shadow Yzfrac
0.70862
Strain Energy
17.29
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
307.215
Molecular Sasa
573.853
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5845
Shadow Ylength
7.62627
Shadow Zlength
4.28471
Admet Bbb Level
1
Isomeric Smiles
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Molecular Savol
493.35
Molecule Weight
307.48
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.40848
Admet Solubility
-3.704
Canonical Smiles
CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Herb Alias Names
Dihydrocapsaicin19408-84-5N-(4-hydroxy-3-methoxybenzyl)-8-methylnonanamide6,7-Dihydrocapsaicindihydro capsaicin8-Methyl-N-vanillylnonanamideNonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-CCRIS 1589CHEBI:46932N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide
Minimized Energy
-2.63
Molecular Weight
307.210
Molecular Volume
280.91
Molecular Weight
307.4 g/mol307.428
Molecule Formula
C18H29NO3
Num Macro Chains
0
Molecular Formula
C18H29NO3
Molecular Formula
C18H29NO3
Molecular Formula
C18H29NO3
Num Rotatable Bonds
10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
9935.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
100.11
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.115
Admet Ext Hepatotoxic
-10.6646
Admet Unknown Alog P98
0
Molecular Surface Area
359.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
11.2007
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.2232
Admet Ext Ppb Applicability#Mdpvalue
0.384138
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
12.4927
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.642