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Herb: 2Ingredient: 1Target: 4Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12247
- Core Entity Id
- 16781
- Source Entity Count
- 1
- Preferred Name
- Benzyl tiglate
- Name En
- Pubchem Id
- 250096
- Smiles Canonical
- C/C=C(\C)C(=O)OCc1ccccc1
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.2420
- Inchikey
- QRGSTISKDZCDHV-XCVCLJGOSA-N
- Inchi
- InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
- Isomeric Smiles
- C/C=C(\C)/C(=O)OCC1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.6960
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5410
- Polar Surface Area
- 26.3000
- Molecular Volume
- 160.5200
- Alogp
- 3.1500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl tiglate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl tiglate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl tiglate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl tiglate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-Benzyl 2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Benzyl 2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
37526-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
37526-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-methyl-2-butenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-methyl-2-butenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-methylcrotonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-methylcrotonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl trans-2,3-dimethylacrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl trans-2,3-dimethylacrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl trans-2-methyl-2-butenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl trans-2-methyl-2-butenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tiglic Acid Benzyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Tiglic Acid Benzyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzyl (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丁香Eugenia caryopyhllata(E)-Benzyl 2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-37526-88-8Benzyl 2-methyl-2-butenoateBenzyl 2-methylcrotonateBenzyl trans-2,3-dimethylacrylateBenzyl trans-2-methyl-2-butenoateTiglic Acid Benzyl Esterbenzyl (E)-2-methylbut-2-enoate17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017886
Npass
NPC173443
Tcmid
26919
Pub Chem
250096
Tcmbank
TCMBANKIN044054
Etcm Ingredient
Benzyl tiglate
Itcmdb Generated
ITX-INGREDIENT-018744FBDAA1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.182
Jx
2.38593
Jy
2.48494
Bic
0.74907
Cic
0.62534
Phi
4.07564
Sic
0.83575
Log D
3.15
Sc 0
14
Sc 1
14
Sc 2
17
Alog P
3.15
Chi 0
10.3889
Chi 1
6.73638
Chi 2
5.4442
In Ch I
InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
Mol Wt
190.242
Pmi X
30.4366
Energy
13.82
Sc 3 C
3
Sc 3 P
19
Smiles
C(OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H]
Zagreb
62
37 Flag
37
Chi 3 C
0.67552
Chi 3 P
4.37035
Chi V 0
8.4877
Chi V 1
4.57718
Chi V 2
3.03341
C Count
12
Kappa 1
12.0714
Kappa 2
6.4775
Kappa 3
4.38781
Mol Log P
2.696000000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
56.703
Chi 3 Ch
0
Dipole X
3.09309
Dipole Y
-0.36742
Dipole Z
-0.00025
Iac Mean
1.29583
In Ch Ikey
QRGSTISKDZCDHV-XCVCLJGOSA-N
Is Chiral
0
Tcm Name
丁香
Admet Bbb
0.405
Chi V 3 C
0.30385
Chi V 3 P
1.96774
Es Sum D O
11.256
Es Sum T N
0
E Adj Equ
130.454
E Adj Mag
172.974
Hba Count
2
Hbd Count
0
Iac Total
36.2834
Jurs Rasa
0.87017
Jurs Rncg
0.29328
Jurs Rncs
1.69694
Jurs Rpcg
0.74445
Jurs Rpcs
5.93355
Jurs Rpsa
0.12982
Jurs Sasa
378.315
Jurs Tasa
329.2
Jurs Tpsa
49.1145
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
60.0586
Shadow Xz
37.2109
Shadow Yz
17.9025
Shadow Nu
3.8889
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Benzyl tiglate.mol2
Chi V 3 Ch
0
Dipole Mag
3.11483
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
5.073
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6694
Kappa 2 Am
5.34789
Kappa 3 Am
3.47599
Num Hdonors
0
Num Chains
3
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
9.635
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.004
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.743
Es Sum Dss C
0.386
Es Sum S Ch3
3.561
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.306
Jurs Dpsa 3
31.4108
Jurs Fnsa 1
0.90615
Jurs Fnsa 2
-0.95026
Jurs Fnsa 3
-0.07196
Jurs Fpsa 1
0.09384
Jurs Fpsa 2
0.03633
Jurs Fpsa 3
0.01107
Jurs Pnsa 1
342.81
Jurs Pnsa 2
-359.496
Jurs Pnsa 3
-27.2209
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
4.18991
Jurs Wnsa 1
129.69
Jurs Wnsa 2
-136.003
Jurs Wnsa 3
-10.2981
Jurs Wpsa 1
13.4318
Jurs Wpsa 3
1.5851
Num Pi Bonds
0
Tcm Name En
Eugenia caryopyhllata
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
26.23
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
0
Es Sum Ss Ch2
0.338
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
2
Num H Donors
0
Admet Alog P98
3.15
Admet Ext Ppb
1.02769
Drug Likeness
0.541
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.87267
Shadow Xyfrac
0.66812
Shadow Xzfrac
0.82752
Shadow Yzfrac
0.7745
Strain Energy
15.5
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
190.099
Molecular Sasa
394.334
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2238
Shadow Ylength
6.79762
Shadow Zlength
3.4004
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C=C(\C)/C(=O)OCC1=CC=CC=C1
Molecular Savol
345.489
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.01702
Admet Solubility
-3.5
Canonical Smiles
CC=C(C)C(=O)OCC1=CC=CC=C1
Herb Alias Names
37526-88-8Tiglic Acid Benzyl Ester(E)-Benzyl 2-methylbut-2-enoatebenzyl (E)-2-methylbut-2-enoateBenzyl trans-2,3-dimethylacrylateBenzyl trans-2-methyl-2-butenoateBenzyl 2-methylcrotonate2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-Benzyl 2-methyl-2-butenoate
Minimized Energy
-1.68
Molecular Weight
190.100
Molecular Volume
160.52
Molecular Weight
190.238
Num Macro Chains
0
Molecular Formula
C12H14O2
Molecular Formula
C12H14O2
Molecular Formula
C12H14O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.109
Admet Ext Hepatotoxic
-9.64842
Admet Unknown Alog P98
0
Molecular Surface Area
220.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
10.5065
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.53374
Admet Ext Ppb Applicability#Mdpvalue
0.732559
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
8.75682
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.218606
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.580709
Quantitative Estimate Of Drug Likeness（Qed）
0.541