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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13804
- Core Entity Id
- 18514
- Source Entity Count
- 1
- Preferred Name
- Carvacryl acetate
- Name En
- Pubchem Id
- 80792
- Smiles Canonical
- CC1=C(C=C(C=C1)C(C)C)OC(=O)C
- Molecular Formula
- C12H16O2
- Molecular Weight
- 192.2580
- Inchikey
- OXZSUQJHKQOGOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
- Isomeric Smiles
- CC1=C(C=C(C=C1)C(C)C)OC(=O)C
- Cas Id
- 6380-28-5
- Ob Score
- 29.9830
- 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
- 177.6700
- Alogp
- 3.2780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carvacryl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carvacryl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carvacryl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2-methyl-5-propan-2-ylphenyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-methyl-5-propan-2-ylphenyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2A2BR75B36
Role
alias
Source
itcmdb_public
Preferred
No
Name
2A2BR75B36
Role
alias
Source
HERB_v2
Preferred
No
Name
4395-82-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4395-82-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-2-methylphenol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isopropyl-2-methylphenol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-o-tolyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isopropyl-o-tolyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
6380-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6380-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Carvacrol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Carvacrol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-6601
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-6601
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2-methyl-5-(1-methylethyl)-, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2-methyl-5-(1-methylethyl)-, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
石香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI XIANG RU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Orthodon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Carvacrol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
carvacrol 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
Aliases
Additional names normalized into the restored final schema.
(2-methyl-5-propan-2-ylphenyl) acetate2A2BR75B364395-82-85-Isopropyl-2-methylphenol acetate5-Isopropyl-o-tolyl acetate6380-28-5Carvacrol acetateNSC-6601Phenol, 2-methyl-5-(1-methylethyl)-, acetate石香薷SHI XIANG RUChinese Orthodon香薷Mosla chinensis1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
6380-28-5
Herb
HBIN019791HBIN019788
Npass
NPC193454
Tcmid
3232
Tcmsp
MOL012106
Sym Map
SMIT12907SMIT14594
Pub Chem
80792
Tcmbank
TCMBANKIN059726TCMBANKIN053649TCMBANKIN035139
Etcm Ingredient
Carvacrol acetate
Itcmdb Generated
ITX-INGREDIENT-415AC96C46DFITX-INGREDIENT-7F884341007AITX-INGREDIENT-F6750085F36F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.94132
Jy
3.04115
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
6.18406
In Ch I
InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3
Mol Wt
192.258
Pmi X
77.1919
Cas Id
6380-28-5
Energy
16.12
Sc 3 C
5
Sc 3 P
21
Smiles
CC1=C(C=C(C=C1)C(C)C)OC(=O)C
Zagreb
66
37 Flag
37
Chi 3 C
1.31061
Chi 3 P
4.11999
Chi V 0
9.12589
Chi V 1
4.79378
Chi V 2
3.77327
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
-2.13831
Dipole Y
-3.95692
Dipole Z
0.00467
Iac Mean
1.2729
In Ch Ikey
OXZSUQJHKQOGOK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.98329.98333934
Suppress
0
Tcm Name
石香薷
Admet Bbb
0.444
Chi V 3 C
0.67149
Chi V 3 P
2.13255
Es Sum D O
10.824
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
0.86535
Jurs Rncg
0.30037
Jurs Rncs
3.28281
Jurs Rpcg
0.70306
Jurs Rpcs
6.45272
Jurs Rpsa
0.13464
Jurs Sasa
373.726
Jurs Tasa
323.404
Jurs Tpsa
50.3221
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
60.2794
Shadow Xz
34.7141
Shadow Yz
27.155
Shadow Nu
2.89457
Tcm Name2
SHI XIANG RU
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1220.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.49772
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
5.096
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
5.974
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.847
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.27
Es Sum S Ch3
7.577
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.073
Jurs Dpsa 3
27.8449
Jurs Fnsa 1
0.77703
Jurs Fnsa 2
-0.71949
Jurs Fnsa 3
-0.06249
Jurs Fpsa 1
0.22296
Jurs Fpsa 2
0.08332
Jurs Fpsa 3
0.01202
Jurs Pnsa 1
290.399
Jurs Pnsa 2
-268.889
Jurs Pnsa 3
-23.3507
Jurs Ppsa 1
83.3265
Jurs Ppsa 3
4.49422
Jurs Wnsa 1
108.53
Jurs Wnsa 2
-100.491
Jurs Wnsa 3
-8.72675
Jurs Wpsa 1
31.1413
Jurs Wpsa 3
1.6796
Num Pi Bonds
0
Tcm Name En
Chinese Orthodon
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
0.448
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
0.054627
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
1.95468
Shadow Xyfrac
0.57683
Shadow Xzfrac
0.7612
Shadow Yzfrac
0.75217
Strain Energy
15.61
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
11.4893
Shadow Ylength
9.0954
Shadow Zlength
3.96926
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C=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
-3.00238
Admet Solubility
-3.815
Canonical Smiles
CC1=C(C=C(C=C1)C(C)C)OC(=O)C
Herb Alias Names
6380-28-5Carvacrol acetate(2-methyl-5-propan-2-ylphenyl) acetate5-Isopropyl-o-tolyl acetate5-Isopropyl-2-methylphenol acetatePhenol, 2-methyl-5-(1-methylethyl)-, acetate4395-82-82A2BR75B36NSC-6601
Minimized Energy
0.51
Molecular Weight
192.120
Molecular Volume
177.67
Molecular Weight
192.25 g/mol
Molecule Formula
C12H16O2
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
-3.438
Admet Ext Hepatotoxic
-2.08645
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)
0.041
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