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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13727
- Core Entity Id
- 18427
- Source Entity Count
- 1
- Preferred Name
- Capsaicin (e)
- Name En
- Pubchem Id
- 2548
- Smiles Canonical
- COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O
- Molecular Formula
- C18H27NO3
- Molecular Weight
- 305.4180
- Inchikey
- YKPUWZUDDOIDPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)
- Isomeric Smiles
- CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7896
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5390
- Polar Surface Area
- 58.5600
- Molecular Volume
- 281.9400
- Alogp
- 3.9100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capsaicin (E)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Capsaicin (E)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Capsaicin (e)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capsaicin (e)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Capsaicin (e)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capsaicin (e)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
辣椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7553-53-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7553-53-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 4261852
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 4261852
Role
alias
Source
itcmdb_public
Preferred
No
Name
Civamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Civamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00209942
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00209942
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick0_000879
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick0_000879
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000303
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000303
Role
alias
Source
HERB_v2
Preferred
No
Name
Zucapsaicin
Role
alias
Source
HERB_v2
Preferred
No
Name
Zucapsaicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Capsaicin
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Capsaicin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
辣椒LA JIAO6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6Z)-7553-53-9BRN 4261852CivamideMFCD00209942N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamideN-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamidePrestwick0_000879Spectrum_000303Zucapsaicincis-Capsaicin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019691
Tcmid
30733
Sym Map
SMIT19125
Pub Chem
2548
Tcmbank
TCMBANKIN012056
Etcm Ingredient
Capsaicin (e)
Itcmdb Generated
ITX-INGREDIENT-601022A8256CITX-INGREDIENT-DB4B4A5E439F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.97057
Jx
2.16607
Jy
2.24997
Bic
0.83505
Cic
0.48885
Phi
8.47953
Sic
0.89037
Log D
3.905
Sc 0
22
Sc 1
22
Sc 2
27
Type
Other ingredients
Alog P
3.91
Chi 0
16.372
Chi 1
10.5241
Chi 2
8.89262
In Ch I
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)
Mol Wt
305.4180000000001
Pmi X
80.073
Energy
16.69
Sc 3 C
5
Sc 3 P
29
Smiles
C([H])([H])(C([H])([H])C(=O)N([H])C([H])([H])c1c([H])c(OC([H])([H])[H])c(O[H])c([H])c1[H])C([H])([H])C([H])([H])\C([H])=C([H])\C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
98
Chi 3 C
1.30341
Chi 3 P
6.29156
Chi V 0
13.7633
Chi V 1
7.81841
Chi V 2
5.70088
Kappa 1
20.0454
Kappa 2
11.5226
Kappa 3
9.03686
Mol Log P
3.789600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.03
Chi 3 Ch
0
Dipole X
-4.68276
Dipole Y
2.5267
Dipole Z
0.0114
Iac Mean
1.36582
In Ch Ikey
YKPUWZUDDOIDPM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
辣椒
Admet Bbb
0.107
Chi V 3 C
0.64682
Chi V 3 P
3.27942
Es Sum D O
11.768
Es Sum T N
0
E Adj Equ
244.243
E Adj Mag
310.764
Hba Count
2
Hbd Count
2
Iac Total
66.9253
Jurs Rasa
0.79324
Jurs Rncg
0.19048
Jurs Rncs
9.14365
Jurs Rpcg
0.40656
Jurs Rpcs
3.43684
Jurs Rpsa
0.20675
Jurs Sasa
574.554
Jurs Tasa
455.76
Jurs Tpsa
118.794
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
95.6868
Shadow Xz
63.3394
Shadow Yz
25.1223
Shadow Nu
5.12903
Tcm Name2
LA JIAO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1166.mol2
Reference
4, 15
Chi V 3 Ch
0
Dipole Mag
5.32095
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
9.515
Es Sum Ss O
5.042
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3991
Kappa 2 Am
10.139
Kappa 3 Am
7.8101
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
5.071
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.429
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.378
Es Sum Dss C
0.055
Es Sum S Ch3
5.815
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.884
Es Sum Sss N
0
Jurs Dpsa 1
-294.384
Jurs Dpsa 3
60.5748
Jurs Fnsa 1
0.75618
Jurs Fnsa 2
-1.42194
Jurs Fnsa 3
-0.09234
Jurs Fpsa 1
0.24381
Jurs Fpsa 2
0.12709
Jurs Fpsa 3
0.01309
Jurs Pnsa 1
434.469
Jurs Pnsa 2
-816.978
Jurs Pnsa 3
-53.0493
Jurs Ppsa 1
140.085
Jurs Ppsa 3
7.52543
Jurs Wnsa 1
249.626
Jurs Wnsa 2
-469.398
Jurs Wnsa 3
-30.4797
Jurs Wpsa 1
80.4866
Jurs Wpsa 3
4.32376
Num Pi Bonds
0
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
3.949
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.588
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
3.91
Admet Ext Ppb
-6.58746
Drug Likeness
0.539
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
2
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
27
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
4.59927
Shadow Xyfrac
0.54852
Shadow Xzfrac
0.76053
Shadow Yzfrac
0.73864
Strain Energy
18.51
Es Count Ss Ch2
5
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
305.199
Molecular Sasa
567.393
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6679
Shadow Ylength
8.44033
Shadow Zlength
4.02959
Admet Bbb Level
1
Isomeric Smiles
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Molecular Savol
491.063
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.25007
Admet Solubility
-3.411
Canonical Smiles
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Herb Alias Names
N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide7553-53-9N-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-, (6Z)-ZucapsaicinCivamidecis-Capsaicin6-Nonenamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-MFCD00209942BRN 4261852Spectrum_000303Prestwick0_000879
Minimized Energy
-1.82
Molecular Weight
305.200
Molecular Volume
281.94
Molecular Weight
305.412
Num Macro Chains
0
Molecular Formula
C18H27NO3
Molecular Formula
C18H27NO3
Molecular Formula
C18H27NO3
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
100.11
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.012
Admet Ext Hepatotoxic
-8.87003
Admet Unknown Alog P98
0
Molecular Surface Area
355.4
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
0.176
Admet Ext Ppb Applicability#Md
11.9526
Fda Maximum Daily Dose (Fdamdd)
0.063
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3335
Admet Ext Ppb Applicability#Mdpvalue
0.105085
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
12.2296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
6.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.539