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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9495
- Core Entity Id
- 13722
- Source Entity Count
- 1
- Preferred Name
- Acetylthymol
- Name En
- Pubchem Id
- 68252
- Smiles Canonical
- CC1=CC(=C(C=C1)C(C)C)OC(=O)C
- Molecular Formula
- C12H16O2
- Molecular Weight
- 192.2580
- Inchikey
- WFMIUXMJJBBOGJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
- Isomeric Smiles
- CC1=CC(=C(C=C1)C(C)C)OC(=O)C
- Cas Id
- 528-79-0
- Ob Score
- 24.0907
- Mol Logp
- 3.0437
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5310
- Polar Surface Area
- 26.3000
- Molecular Volume
- 172.5200
- Alogp
- 3.2780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylthymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetylthymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetylthymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetylthymol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5-methyl-2-propan-2-ylphenyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(5-methyl-2-propan-2-ylphenyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
528-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
528-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9583
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9583
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Acetylthymol
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylthymol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 5-methyl-2-(1-methylethyl)-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 5-methyl-2-(1-methylethyl)-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
thymol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Mosla chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
麝香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thyme
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5-methyl-2-propan-2-ylphenyl) acetate528-79-0CHEBI:9583O-AcetylthymolPhenol, 5-methyl-2-(1-methylethyl)-, 1-acetatePhenol, 5-methyl-2-(1-methylethyl)-, acetateThymol acetateThymol, acetateThymyl acetate香薷Mosla chinensis1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing麝香草SHE XIANG CAOThyme
Cross References
Trusted external identifiers retained for this final record.
Cas
528-79-0
Herb
HBIN014502HBIN046388HBIN046401
Npass
NPC280760
Tcmid
213503351240627
Tcmsp
MOL007338
Sym Map
SMIT08795SMIT27151
Pub Chem
68252
Tcmbank
TCMBANKIN059838TCMBANKIN004156TCMBANKIN054731
Etcm Ingredient
thymol acetate
Itcmdb Generated
ITX-INGREDIENT-1791C3D00C4BITX-INGREDIENT-7254274009A9ITX-INGREDIENT-C26B07B32C23ITX-INGREDIENT-87FFE6724E9A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
3.00855
Jy
3.11259
Bic
0.81027
Cic
0.42857
Phi
3.41748
Sic
0.88743
Log D
3.278
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
3.278
Chi 0
10.7152
Chi 1
6.5029
Chi 2
6.21572
In Ch I
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
Mol Wt
192.258
Pmi X
96.2536
Cas Id
528-79-0
Energy
19.35
Sc 3 C
5
Sc 3 P
21
Smiles
CC1=CC(=C(C=C1)C(C)C)OC(=O)C
Zagreb
66
37 Flag
37
Chi 3 C
1.333
Chi 3 P
3.93387
Chi V 0
9.12589
Chi V 1
4.79378
Chi V 2
3.78962
C Count
12
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.59183
Mol Log P
3.043720000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
56.422
Chi 3 Ch
0
Dipole X
3.51367
Dipole Y
1.66167
Dipole Z
0.18373
Iac Mean
1.2729
In Ch Ikey
WFMIUXMJJBBOGJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.09073224.0907322124.091
Suppress
0
Tcm Name
香薷
Admet Bbb
0.444
Chi V 3 C
0.68093
Chi V 3 P
2.04476
Es Sum D O
10.877
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
38.1872
Jurs Rasa
0.86943
Jurs Rncg
0.30025
Jurs Rncs
1.47985
Jurs Rpcg
0.70208
Jurs Rpcs
6.44371
Jurs Rpsa
0.13056
Jurs Sasa
373.916
Jurs Tasa
325.094
Jurs Tpsa
48.8221
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
60.109
Shadow Xz
29.6681
Shadow Yz
30.2138
Shadow Nu
2.41402
Tcm Name2
SHE XIANG CAO
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/thymol acetate.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.89111
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
5.148
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9278
Kappa 2 Am
4.37825
Kappa 3 Am
2.94289
Num Hdonors
0
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
5.941
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.864
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.267
Es Sum S Ch3
7.568
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.577
Jurs Dpsa 3
27.5767
Jurs Fnsa 1
0.78425
Jurs Fnsa 2
-0.72642
Jurs Fnsa 3
-0.06189
Jurs Fpsa 1
0.21574
Jurs Fpsa 2
0.08074
Jurs Fpsa 3
0.01186
Jurs Pnsa 1
293.247
Jurs Pnsa 2
-271.62
Jurs Pnsa 3
-23.1389
Jurs Ppsa 1
80.6697
Jurs Ppsa 3
4.43773
Jurs Wnsa 1
109.65
Jurs Wnsa 2
-101.563
Jurs Wnsa 3
-8.65203
Jurs Wpsa 1
30.1637
Jurs Wpsa 3
1.65934
Num Pi Bonds
0
Tcm Name En
Mosla chinensis
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.365
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
3.278
Admet Ext Ppb
1.26507
Drug Likeness
0.531
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
4
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
16
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.94477
Shadow Xyfrac
0.60588
Shadow Xzfrac
0.7219
Shadow Yzfrac
0.71988
Strain Energy
17.04
Es Count Ss Ch2
0
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
192.115
Molecular Sasa
388.069
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.8562
Shadow Ylength
10.0656
Shadow Zlength
4.16965
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=C(C=C1)C(C)C)OC(=O)C
Molecular Savol
337.592
Molecule Weight
192.28
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.80412
Admet Solubility
-3.819
Canonical Smiles
CC1=CC(=C(C=C1)C(C)C)OC(=O)C
Herb Alias Names
Thymol acetateThymyl acetate528-79-0O-AcetylthymolThymol, acetate(5-methyl-2-propan-2-ylphenyl) acetatePhenol, 5-methyl-2-(1-methylethyl)-, acetateCHEBI:9583Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate
Minimized Energy
2.31
Molecular Weight
192.120
Molecular Volume
172.52
Molecular Weight
192.25 g/mol
Num Macro Chains
0
Molecular Formula
C12H16O2
Molecular Formula
C12H16O2
Molecular Formula
C12H16O2
Num Rotatable Bonds
2
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
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.429
Admet Ext Hepatotoxic
-3.35446
Admet Unknown Alog P98
0
Molecular Surface Area
228.5
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
0
Molecular Fractional Polar Sasa
0.127
Admet Ext Ppb Applicability#Md
11.2428
Fda Maximum Daily Dose (Fdamdd)
0.031
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5095
Admet Ext Ppb Applicability#Mdpvalue
0.363439
Molecular Fractional Polar Surface Area
0.115
Admet Ext Hepatotoxic Applicability#Md
11.1522
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003776
Quantitative Estimate Of Drug Likeness（Qed）
0.531