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Herb: 6Ingredient: 1Target: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19721
- Core Entity Id
- 25103
- Source Entity Count
- 1
- Preferred Name
- Gamma-thujaplicin
- Name En
- Pubchem Id
- 12649
- Smiles Canonical
- CC(C)c1ccc(O)c(=O)cc1
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- WKEWHSLZDDZONF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
- Isomeric Smiles
- CC(C)C1=CC=C(C(=O)C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8758
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6880
- Polar Surface Area
- 37.2900
- Molecular Volume
- 140.9700
- Alogp
- 1.8960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-thujaplicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-thujaplicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-Thujaplicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
萨哈林柏木;艾氏柏木;山刺柏;北美香柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SA JIN TE BAI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sargent Cypress ;Abrams Cypress*;Taiwan juniper ;Western Arborvitae ;Montery Cypress
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.gamma.-Thujaplicin
Role
alias
Source
HERB_v2
Preferred
No
Name
.gamma.-Thujaplicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyltropolone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyltropolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
672-76-4
Role
alias
Source
HERB_v2
Preferred
No
Name
672-76-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 18805
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 18805
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC43338
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC43338
Role
alias
Source
HERB_v2
Preferred
No
Name
THUJAPLICIN, ALPHA
Role
alias
Source
HERB_v2
Preferred
No
Name
THUJAPLICIN, ALPHA
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Thujaplicine
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Thujaplicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
γ-thujaplicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山刺柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN CI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
gamma-thujaplicin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萨哈林柏木;艾氏柏木;山刺柏;北美香柏SA JIN TE BAI MUSargent Cypress ;Abrams Cypress*;Taiwan juniper ;Western Arborvitae ;Montery Cypress.gamma.-Thujaplicin2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one5-Isopropyltropolone672-76-4NSC 18805NSC43338THUJAPLICIN, ALPHAgamma-Thujaplicineγ-thujaplicin山刺柏SHAN CI BAITaiwan Juniper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027165HBIN049171
Npass
NPC229046
Tcmid
2133232066
Pub Chem
12649
Tcmbank
TCMBANKIN057423TCMBANKIN002375TCMBANKIN059176
Itcmdb Generated
ITX-INGREDIENT-310F32A8F671ITX-INGREDIENT-930B8D9453D2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.90703
Jy
2.97775
Bic
0.77124
Cic
0.5
Phi
2.60694
Sic
0.86052
Log D
1.457
Sc 0
12
Sc 1
12
Sc 2
16
Alog P
1.896
Chi 0
9.13782
Chi 1
5.60906
Chi 2
5.11336
In Ch I
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
Mol Wt
164.204
Pmi X
34.6825
Energy
13.9
Sc 3 C
4
Sc 3 P
18
Smiles
C1([H])=C(O[H])C(=O)C([H])=C([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C1[H]
Zagreb
56
Chi 3 C
0.9714
Chi 3 P
3.89981
Chi V 0
7.24221
Chi V 1
3.94247
Chi V 2
3.07085
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.77777
Mol Log P
1.875799999999999
Sc 3 Ch
0
Alog P Mr
51.338
Chi 3 Ch
0
Dipole X
-0.56044
Dipole Y
1.15545
Dipole Z
-0.09651
Iac Mean
1.32501
In Ch Ikey
WKEWHSLZDDZONF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
萨哈林柏木;艾氏柏木;山刺柏;北美香柏
Admet Bbb
-0.171
Chi V 3 C
0.50837
Chi V 3 P
1.77992
Es Sum D O
10.943
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
1
Hbd Count
1
Iac Total
31.8003
Jurs Rasa
0.70075
Jurs Rncg
0.36492
Jurs Rncs
16.9693
Jurs Rpcg
0.6362
Jurs Rpcs
5.07075
Jurs Rpsa
0.29924
Jurs Sasa
328.12
Jurs Tasa
229.933
Jurs Tpsa
98.1874
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.8686
Shadow Xz
28.0258
Shadow Yz
19.3675
Shadow Nu
2.46072
Tcm Name2
SA JIN TE BAI MU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8414.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.28781
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
9.072
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.94216
Kappa 2 Am
3.4984
Kappa 3 Am
2.16549
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
1
Es Count T N
0
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
6.343
Es Sum Dss C
0.524
Es Sum S Ch3
4.077
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-298.654
Jurs Dpsa 3
41.8418
Jurs Fnsa 1
0.95509
Jurs Fnsa 2
-0.93486
Jurs Fnsa 3
-0.12002
Jurs Fpsa 1
0.0449
Jurs Fpsa 2
0.01467
Jurs Fpsa 3
0.0075
Jurs Pnsa 1
313.387
Jurs Pnsa 2
-306.745
Jurs Pnsa 3
-39.3802
Jurs Ppsa 1
14.7331
Jurs Ppsa 3
2.4616
Jurs Wnsa 1
102.829
Jurs Wnsa 2
-100.649
Jurs Wnsa 3
-12.9214
Jurs Wpsa 1
4.83422
Jurs Wpsa 3
0.8077
Num Pi Bonds
0
Tcm Name En
Sargent Cypress ;Abrams Cypress*;Taiwan juniper ;Western Arborvitae ;Montery Cypress
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.371
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
1.896
Admet Ext Ppb
-3.38802
Drug Likeness
0.688
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
4
Es Count Dss C
3
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
12
Num Ring Bonds
7
Organic Count
12
Rad Of Gyration
1.78618
Shadow Xyfrac
0.78478
Shadow Xzfrac
0.72857
Shadow Yzfrac
0.75
Strain Energy
2.21
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
164.084
Molecular Sasa
343.523
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.72913
Shadow Ylength
6.53132
Shadow Zlength
3.95376
Admet Bbb Level
2
Isomeric Smiles
CC(C)C1=CC=C(C(=O)C=C1)O
Molecular Savol
302.326
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.49501
Admet Solubility
-2.069
Canonical Smiles
CC(C)C1=CC=C(C(=O)C=C1)O
Herb Alias Names
5-Isopropyltropolone672-76-4.gamma.-Thujaplicingamma-ThujaplicineTHUJAPLICIN, ALPHA2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-2-Hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-oneNSC43338NSC 18805
Minimized Energy
11.69
Molecular Volume
140.97
Molecular Weight
164.201
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.248
Admet Ext Hepatotoxic
-2.42164
Admet Unknown Alog P98
0
Molecular Surface Area
185.71
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
9.38214
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.84878
Admet Ext Ppb Applicability#Mdpvalue
0.985071
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
7.77843
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.44845
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.934514