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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5100
- Core Entity Id
- 8859
- Source Entity Count
- 1
- Preferred Name
- 3-o-tetradecanoyl-1-cyano-2-methyl-1,2-propene
- Name En
- Pubchem Id
- 5321837
- Smiles Canonical
- CCCCCCCCCCCCCC(=O)OC/C(C)=C/C#N
- Molecular Formula
- C19H33NO2
- Molecular Weight
- 307.4780
- Inchikey
- QTTXQEAPXJSHOE-SDXDJHTJSA-N
- Inchi
- InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)22-17-18(2)15-16-20/h15H,3-14,17H2,1-2H3/b18-15-
- Isomeric Smiles
- CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C
- Cas Id
- Ob Score
- Mol Logp
- 5.7006
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2350
- Polar Surface Area
- 50.0900
- Molecular Volume
- 304.2400
- Alogp
- 6.5640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Tetradecanoyl-1-Cyano-2-Methyl-1,2-Propene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Tetradecanoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-Tetradecanoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-tetradecanoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-tetradecanoyl-1-cyano-2-methyl-1,2-propene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
栾树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUAN SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paniculate Goldraintree Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
栾树LUAN SHUPaniculate Goldraintree Root-bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009381
Npass
NPC78659
Tcmid
2102632010
Sym Map
SMIT19488
Pub Chem
5321837
Tcmbank
TCMBANKIN005489
Etcm Ingredient
3-O-Tetradecanoyl-1-cyano-2-methyl-1,2-propene
Itcmdb Generated
ITX-INGREDIENT-1D0FF5AFAE57ITX-INGREDIENT-1D1926807D43
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73333
Jx
3.19934
Jy
3.29373
Bic
0.58859
Cic
1.72609
Phi
15.3931
Sic
0.61293
Log D
6.564
Sc 0
22
Sc 1
21
Sc 2
22
Type
Other ingredients
Alog P
6.564
Chi 0
16.4684
Chi 1
10.7019
Chi 2
7.90057
In Ch I
InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(21)22-17-18(2)15-16-20/h15H,3-14,17H2,1-2H3/b18-15-
Mol Wt
307.478
Pmi X
23.8806
Energy
23.78
Sc 3 C
2
Sc 3 P
21
Smiles
N#C\C([H])=C(\C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])/C([H])([H])[H]
Zagreb
86
Chi 3 C
0.57735
Chi 3 P
5.23421
Chi V 0
14.5334
Chi V 1
8.91209
Chi V 2
6.066
Kappa 1
22
Kappa 2
17.3554
Kappa 3
17.2336
Mol Log P
5.700580000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.465
Chi 3 Ch
0
Dipole X
-15.1083
Dipole Y
-8.08344
Dipole Z
0.00043
Iac Mean
1.25089
In Ch Ikey
QTTXQEAPXJSHOE-SDXDJHTJSA-N
Is Chiral
0
Suppress
0
Tcm Name
栾树
Chi V 3 C
0.26304
Chi V 3 P
3.75623
Es Sum D O
11.479
Es Sum T N
8.45
E Adj Equ
206.51
E Adj Mag
240.215
Hba Count
2
Hbd Count
0
Iac Total
68.7991
Jurs Rasa
0.90887
Jurs Rncg
0.20858
Jurs Rncs
2.86062
Jurs Rpcg
0.54276
Jurs Rpcs
5.5059
Jurs Rpsa
0.09112
Jurs Sasa
673.391
Jurs Tasa
612.031
Jurs Tpsa
61.36
Num Atoms
22
Num Bonds
21
Num Rings
0
Shadow Xy
108.308
Shadow Xz
83.5627
Shadow Yz
17.5223
Shadow Nu
8.40847
Tcm Name2
LUAN SHU
V Adj Equ
206
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/8271.mol2
Reference
849
Chi V 3 Ch
0
Dipole Mag
17.1348
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
0
Es Sum Ss O
5.089
Es Sum T Ch
0
Es Sum Ts C
1.928
Kappa 1 Am
20.86
Kappa 2 Am
16.2343
Kappa 3 Am
16.1067
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
1
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.412
Es Sum Dss C
0.635
Es Sum S Ch3
4.04
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-430.415
Jurs Dpsa 3
57.1078
Jurs Fnsa 1
0.81958
Jurs Fnsa 2
-1.22398
Jurs Fnsa 3
-0.07225
Jurs Fpsa 1
0.18041
Jurs Fpsa 2
0.08678
Jurs Fpsa 3
0.01256
Jurs Pnsa 1
551.903
Jurs Pnsa 2
-824.21
Jurs Pnsa 3
-48.6497
Jurs Ppsa 1
121.488
Jurs Ppsa 3
8.45803
Jurs Wnsa 1
371.646
Jurs Wnsa 2
-555.016
Jurs Wnsa 3
-32.7603
Jurs Wpsa 1
81.8087
Jurs Wpsa 3
5.69556
Num Pi Bonds
0
Tcm Name En
Paniculate Goldraintree Root-bark
Admet Psa 2 D
49.166
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
14.796
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
6.564
Admet Ext Ppb
-0.324635
Drug Likeness
0.235
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
33
Num Ring Bonds
0
Organic Count
22
Rad Of Gyration
6.66504
Shadow Xyfrac
0.56454
Shadow Xzfrac
0.85879
Shadow Yzfrac
0.76797
Strain Energy
3.88
Es Count Ss Ch2
13
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
307.251
Molecular Sasa
616.17
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
28.6035
Shadow Ylength
6.70723
Shadow Zlength
3.40174
Admet Bbb Level
4
Isomeric Smiles
CCCCCCCCCCCCCC(=O)OC/C(=C\C#N)/C
Molecular Savol
528.015
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.91469
Admet Solubility
-5.248
Canonical Smiles
CCCCCCCCCCCCCC(=O)OCC(=CC#N)C
Minimized Energy
19.9
Molecular Weight
307.250
Molecular Volume
304.24
Molecular Weight
307.471
Num Macro Chains
0
Molecular Formula
C19H33NO2
Molecular Formula
C19H33NO2
Molecular Formula
C19H33NO2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
89.9577
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.196
Admet Ext Hepatotoxic
-25.403
Admet Unknown Alog P98
0
Molecular Surface Area
386.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
50.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.145
Admet Ext Ppb Applicability#Md
11.3849
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3238
Admet Ext Ppb Applicability#Mdpvalue
0.29719
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
11.0515
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001447
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005254
Quantitative Estimate Of Drug Likeness（Qed）
0.235