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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27895
- Core Entity Id
- 34190
- Source Entity Count
- 1
- Preferred Name
- Nordihydrocapsacine
- Name En
- Pubchem Id
- 5320207
- Smiles Canonical
- CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O
- Molecular Formula
- C17H27NO3
- Molecular Weight
- 293.4070
- Inchikey
- SZBIRQGCLHIEMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-16(21-3)15(19)11-14/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
- Isomeric Smiles
- CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6235
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.6840
- Polar Surface Area
- 58.5600
- Molecular Volume
- 256.5600
- Alogp
- 3.8980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nordihydrocapsacine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nordihydrocapsacine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nordihydrocapsacine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nordihydrocapsacine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nordihydrocapsacine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSZ6R
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methyloctanamide
Role
alias
Source
TCMBank
Preferred
No
Name
辣椒;红海椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA JIAO;HONG HAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bush Redpepper;Sweet Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSZ6RN-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methyloctanamide辣椒;红海椒LA JIAO;HONG HAI JIAOBush Redpepper;Sweet Pepper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037322
Npass
NPC145184
Tcmid
15731
Sym Map
SMIT16906
Pub Chem
5320207
Tcmbank
TCMBANKIN006441TCMBANKIN050732
Etcm Ingredient
Nordihydrocapsacine
Itcmdb Generated
ITX-INGREDIENT-FFDCB60109D1ITX-INGREDIENT-BFA281E74A35
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74899
Jx
2.1542
Jy
2.24121
Bic
0.8073
Cic
0.64332
Phi
8.01378
Sic
0.85353
Log D
3.888
Sc 0
21
Sc 1
21
Sc 2
26
Type
Other ingredients
Alog P
3.898
Chi 0
15.6649
Chi 1
10.0241
Chi 2
8.53907
In Ch I
InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-16(21-3)15(19)11-14/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20)
Mol Wt
293.407
Pmi X
56.7362
Energy
14.95
Sc 3 C
5
Sc 3 P
28
Smiles
CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O
Zagreb
94
Chi 3 C
1.30341
Chi 3 P
6.02605
Chi V 0
13.3158
Chi V 1
7.65174
Chi V 2
5.77611
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
8.2653
Mol Log P
3.623500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.313
Chi 3 Ch
0
Dipole X
1.3973
Dipole Y
-3.8469
Dipole Z
-0.11141
Iac Mean
1.36363
In Ch Ikey
SZBIRQGCLHIEMW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
辣椒;红海椒
Admet Bbb
0.104
Chi V 3 C
0.72174
Chi V 3 P
3.41825
Es Sum D O
11.723
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
2
Hbd Count
2
Iac Total
65.4545
Jurs Rasa
0.78468
Jurs Rncg
0.19855
Jurs Rncs
9.40308
Jurs Rpcg
0.40656
Jurs Rpcs
3.43689
Jurs Rpsa
0.21531
Jurs Sasa
548.806
Jurs Tasa
430.641
Jurs Tpsa
118.165
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
90.8845
Shadow Xz
61.3251
Shadow Yz
22.7677
Shadow Nu
4.54413
Tcm Name2
LA JIAO;HONG HAI JIAO
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6370.mol2
Reference
15, 2786
Chi V 3 Ch
0
Dipole Mag
4.09432
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
9.664
Es Sum Ss O
4.981
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.661
Kappa 2 Am
9.52888
Kappa 3 Am
7.25096
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
5.144
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.398
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.064
Es Sum S Ch3
5.948
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.872
Es Sum Sss N
0
Jurs Dpsa 1
-266.703
Jurs Dpsa 3
58.6994
Jurs Fnsa 1
0.74298
Jurs Fnsa 2
-1.34035
Jurs Fnsa 3
-0.09314
Jurs Fpsa 1
0.25701
Jurs Fpsa 2
0.13397
Jurs Fpsa 3
0.01382
Jurs Pnsa 1
407.755
Jurs Pnsa 2
-735.588
Jurs Pnsa 3
-51.1125
Jurs Ppsa 1
141.051
Jurs Ppsa 3
7.58688
Jurs Wnsa 1
223.778
Jurs Wnsa 2
-403.695
Jurs Wnsa 3
-28.0509
Jurs Wpsa 1
77.4098
Jurs Wpsa 3
4.16372
Num Pi Bonds
0
Tcm Name En
Bush Redpepper;Sweet Pepper
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
5.466
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.737
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
3.898
Admet Ext Ppb
-4.47243
Drug Likeness
0.684
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
27
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
4.24166
Shadow Xyfrac
0.6168
Shadow Xzfrac
0.72727
Shadow Yzfrac
0.70215
Strain Energy
17.37
Es Count Ss Ch2
6
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
293.199
Molecular Sasa
549.073
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5748
Shadow Ylength
7.52735
Shadow Zlength
4.30769
Admet Bbb Level
1
Isomeric Smiles
CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O
Molecular Savol
472.838
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.01915
Admet Solubility
-3.398
Canonical Smiles
CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)OC)O
Minimized Energy
-2.42
Molecular Weight
293.200
Molecular Volume
256.56
Molecular Weight
293.401
Num Macro Chains
0
Molecular Formula
C17H27NO3
Molecular Formula
C17H27NO3
Molecular Formula
C17H27NO3
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
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
-4.583
Admet Ext Hepatotoxic
-8.15135
Admet Unknown Alog P98
0
Molecular Surface Area
342.07
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
0.182
Admet Ext Ppb Applicability#Md
11.0365
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.1104
Admet Ext Ppb Applicability#Mdpvalue
0.467745
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
12.4929
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.9e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.684