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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56170
- Core Entity Id
- 99181
- Source Entity Count
- 1
- Preferred Name
- Coniferylbenzoate
- Name En
- Pubchem Id
- 5316042
- Smiles Canonical
- COc1cc(/C=C\COC(=O)c2ccccc2)ccc1O
- Molecular Formula
- C17H16O4
- Molecular Weight
- 284.3070
- Inchikey
- LAAPRQODJPXAHC-WAYWQWQTSA-N
- Inchi
- InChI=1S/C17H16O4/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14/h2-10,12,18H,11H2,1H3/b6-5-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.4780
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 55.7600
- Molecular Volume
- 218.8300
- Alogp
- 3.4780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coniferyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coniferylbenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
越南安息香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE NAN AN XI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tonkin Snowbell
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Coniferyl benzoate越南安息香YUE NAN AN XI XIANGTonkin Snowbell
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN054580
Etcm Ingredient
Coniferyl benzoate
Itcmdb Generated
ITX-INGREDIENT-344B81FFC2ABITX-INGREDIENT-E5C348041601
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
1.83477
Jy
1.91745
Bic
0.77135
Cic
0.60737
Phi
5.39886
Sic
0.86171
Log D
3.475
Sc 0
21
Sc 1
22
Sc 2
28
Type
Other ingredients
Alog P
3.478
Chi 0
15.0791
Chi 1
10.2027
Chi 2
8.48452
Pmi X
94.3843
Energy
32.6
Sc 3 C
5
Sc 3 P
34
Smiles
c1([H])c(\C([H])=C([H])/C([H])([H])OC(c2c([H])c([H])c([H])c([H])c2[H])=O)c([H])c(OC([H])([H])[H])c(O[H])c1[H]
Zagreb
100
Chi 3 C
1.00886
Chi 3 P
6.97185
Chi V 0
11.6526
Chi V 1
6.46187
Chi V 2
4.29814
Kappa 1
17.3554
Kappa 2
9.20918
Kappa 3
5.60553
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.674
Chi 3 Ch
0
Dipole X
-0.28517
Dipole Y
-3.11928
Dipole Z
0.0005
Iac Mean
1.38548
Is Chiral
0
Suppress
0
Tcm Name
越南安息香
Admet Bbb
0.035
Chi V 3 C
0.3447
Chi V 3 P
2.83422
Es Sum D O
11.691
Es Sum T N
0
E Adj Equ
250.17
E Adj Mag
325.212
Hba Count
3
Hbd Count
1
Iac Total
51.2629
Jurs Rasa
0.77368
Jurs Rncg
0.19939
Jurs Rncs
9.74199
Jurs Rpcg
0.44117
Jurs Rpcs
3.94252
Jurs Rpsa
0.22631
Jurs Sasa
483.564
Jurs Tasa
374.124
Jurs Tpsa
109.44
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
85.6679
Shadow Xz
44.2708
Shadow Yz
22.842
Shadow Nu
4.57342
Tcm Name2
YUE NAN AN XI XIANG
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/1595.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
3.13228
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
9.486
Es Sum Ss O
10.142
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1252
Kappa 2 Am
7.49585
Kappa 3 Am
4.35738
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.819
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.862
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.52
Es Sum Dss C
-0.358
Es Sum S Ch3
1.49
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.834
Jurs Dpsa 3
55.861
Jurs Fnsa 1
0.81519
Jurs Fnsa 2
-1.46445
Jurs Fnsa 3
-0.10043
Jurs Fpsa 1
0.1848
Jurs Fpsa 2
0.12271
Jurs Fpsa 3
0.01509
Jurs Pnsa 1
394.199
Jurs Pnsa 2
-708.15
Jurs Pnsa 3
-48.5624
Jurs Ppsa 1
89.3647
Jurs Ppsa 3
7.29858
Jurs Wnsa 1
190.62
Jurs Wnsa 2
-342.436
Jurs Wnsa 3
-23.483
Jurs Wpsa 1
43.2135
Jurs Wpsa 3
3.52933
Num Pi Bonds
0
Tcm Name En
Tonkin Snowbell
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.177
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
4
Num H Donors
1
Admet Alog P98
3.478
Admet Ext Ppb
5.07673
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
1
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.66768
Shadow Xyfrac
0.65265
Shadow Xzfrac
0.83689
Shadow Yzfrac
0.79586
Strain Energy
31.37
Es Count Ss Ch2
1
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
284.105
Molecular Sasa
502.034
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5541
Shadow Ylength
8.43901
Shadow Zlength
3.40096
Admet Bbb Level
1
Molecular Savol
444.66
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.61856
Admet Solubility
-3.648
Minimized Energy
1.23
Molecular Weight
284.100
Molecular Volume
218.83
Molecular Weight
284.307
Num Macro Chains
0
Molecular Formula
C17H16O4
Molecular Formula
C17H16O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.319
Admet Ext Hepatotoxic
-12.4728
Admet Unknown Alog P98
0
Molecular Surface Area
297.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.181
Admet Ext Ppb Applicability#Md
13.2051
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2496
Admet Ext Ppb Applicability#Mdpvalue
0.002716
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
13.134
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.856