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Herb: 2Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10478
- Core Entity Id
- 14807
- Source Entity Count
- 1
- Preferred Name
- Alpha-thujaplicin
- Name En
- Pubchem Id
- 80297
- Smiles Canonical
- CC(C)C1=C(C(=O)C=CC=C1)O
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- TUFYVOCKVJOUIR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
- Isomeric Smiles
- CC(C)C1=C(C(=O)C=CC=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
Alpha-thujaplicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-thujaplicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Thujaplicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-thujaplicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-Thujaplicin
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Thujaplicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1946-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1946-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyltropolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Isopropyltropolone
Role
alias
Source
HERB_v2
Preferred
No
Name
6TU33PGY8A
Role
alias
Source
HERB_v2
Preferred
No
Name
6TU33PGY8A
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1275969
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1275969
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6TU33PGY8A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6TU33PGY8A
Role
alias
Source
itcmdb_public
Preferred
No
Name
thujaplicin
Role
alias
Source
HERB_v2
Preferred
No
Name
thujaplicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-thujaplicin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-Thujaplicin1946-74-32,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one3-Isopropyltropolone6TU33PGY8ACHEMBL1275969UNII-6TU33PGY8Athujaplicinα-thujaplicin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015722
Npass
NPC281195
Tcmid
2133032064
Pub Chem
80297
Tcmbank
TCMBANKIN045594
Etcm Ingredient
alpha-Thujaplicin
Itcmdb Generated
ITX-INGREDIENT-A594A46188DC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
3.0361
Jy
3.11825
Bic
0.77124
Cic
0.5
Phi
2.60694
Sic
0.86052
Log D
1.477
Sc 0
12
Sc 1
12
Sc 2
16
Alog P
1.896
Chi 0
9.13782
Chi 1
5.62589
Chi 2
5.02872
In Ch I
InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
Mol Wt
164.204
Pmi X
53.5928
Energy
17.55
Sc 3 C
4
Sc 3 P
19
Smiles
CC(C)C1=C(C(=O)C=CC=C1)O
Zagreb
56
Chi 3 C
0.89756
Chi 3 P
3.87614
Chi V 0
7.24221
Chi V 1
3.94845
Chi V 2
3.04113
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
1.8758
Sc 3 Ch
0
Alog P Mr
51.338
Chi 3 Ch
0
Dipole X
-1.88327
Dipole Y
-0.02166
Dipole Z
0.0168
Iac Mean
1.32501
In Ch Ikey
TUFYVOCKVJOUIR-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.171
Chi V 3 C
0.48683
Chi V 3 P
1.76333
Es Sum D O
11.094
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
0.74306
Jurs Rncg
0.36443
Jurs Rncs
11.1677
Jurs Rpcg
0.62974
Jurs Rpcs
5.01926
Jurs Rpsa
0.25693
Jurs Sasa
316.263
Jurs Tasa
235.005
Jurs Tpsa
81.2583
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.5461
Shadow Xz
27.2955
Shadow Yz
22.7327
Shadow Nu
2.10253
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8412.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.88346
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
9.415
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
1.92965
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
6.52
Es Sum Dss C
0.253
Es Sum S Ch3
3.877
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.729
Jurs Dpsa 3
36.9941
Jurs Fnsa 1
0.95646
Jurs Fnsa 2
-0.93689
Jurs Fnsa 3
-0.10949
Jurs Fpsa 1
0.04353
Jurs Fpsa 2
0.01439
Jurs Fpsa 3
0.00749
Jurs Pnsa 1
302.496
Jurs Pnsa 2
-296.303
Jurs Pnsa 3
-34.6247
Jurs Ppsa 1
13.767
Jurs Ppsa 3
2.36945
Jurs Wnsa 1
95.6685
Jurs Wnsa 2
-93.7097
Jurs Wnsa 3
-10.9505
Jurs Wpsa 1
4.35399
Jurs Wpsa 3
0.74937
Num Pi Bonds
0
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
0.171
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
-2.61497
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
1.75024
Shadow Xyfrac
0.73157
Shadow Xzfrac
0.72222
Shadow Yzfrac
0.70574
Strain Energy
5.01
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
8.91418
Shadow Ylength
7.59742
Shadow Zlength
4.23973
Admet Bbb Level
2
Isomeric Smiles
CC(C)C1=C(C(=O)C=CC=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
-2.058
Canonical Smiles
CC(C)C1=C(C(=O)C=CC=C1)O
Herb Alias Names
1946-74-32,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(1-methylethyl)-2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one6TU33PGY8ACHEMBL1275969thujaplicin.alpha.-Thujaplicin3-IsopropyltropoloneUNII-6TU33PGY8A
Minimized Energy
12.54
Molecular Weight
164.080
Molecular Volume
140.97
Molecular Weight
164.201
Num Macro Chains
0
Molecular Formula
C10H12O2
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
-2.243
Admet Ext Hepatotoxic
-3.05206
Admet Unknown Alog P98
0
Molecular Surface Area
185.68
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
Fda Maximum Daily Dose (Fdamdd)
0.037
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
Quantitative Estimate Of Drug Likeness（Qed）
0.688