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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12579
- Core Entity Id
- 17152
- Source Entity Count
- 1
- Preferred Name
- Beta-thujaplicin
- Name En
- Pubchem Id
- 3611
- Smiles Canonical
- CC(C)c1cccc(=O)c(O)c1
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- FUWUEFKEXZQKKA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
- Isomeric Smiles
- CC(C)C1=CC(=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
- 145.0800
- Alogp
- 1.8960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-thujaplicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-thujaplicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Thujaplicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
DA GUO BAI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montery Cypress
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Thujaplicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Thujaplicin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyltropolone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyltropolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
499-44-5
Role
alias
Source
HERB_v2
Preferred
No
Name
499-44-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hinokitol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hinokitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropyltropolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropyltropolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
THUJAPLICIN, BETA
Role
alias
Source
itcmdb_public
Preferred
No
Name
THUJAPLICIN, BETA
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropolone, 4-isopropyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropolone, 4-isopropyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Thujaplicine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Thujaplicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
hinokitiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
hinokitiol
Role
alias
Source
HERB_v2
Preferred
No
Name
β-thujaplicin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
DA GUO BAI MUMontery Cypress.beta.-Thujaplicin4-Isopropyltropolone499-44-5HinokitolIsopropyltropoloneTHUJAPLICIN, BETATropolone, 4-isopropyl-beta-Thujaplicinehinokitiolβ-thujaplicin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018340HBIN029399
Tcmid
2133132065
Tcm Id
24745
Pub Chem
3611
Tcmbank
TCMBANKIN057422TCMBANKIN059174
Itcmdb Generated
ITX-INGREDIENT-AEAF7A037603
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.93723
Jy
3.01001
Bic
0.85457
Cic
0.16666
Phi
2.60694
Sic
0.9535
Log D
1.777
Sc 0
12
Sc 1
12
Sc 2
16
Alog P
1.896
Chi 0
9.13782
Chi 1
5.60906
Chi 2
5.12526
In Ch I
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Mol Wt
164.204
Pmi X
43.1787
Energy
13.92
Sc 3 C
4
Sc 3 P
18
Smiles
C1([H])=C(O[H])C(=O)C([H])=C([H])C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
56
Chi 3 C
0.9714
Chi 3 P
3.82312
Chi V 0
7.24221
Chi V 1
3.94247
Chi V 2
3.07431
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.77777
Mol Log P
1.8758
Sc 3 Ch
0
Alog P Mr
51.338
Chi 3 Ch
0
Dipole X
-1.52671
Dipole Y
0.92078
Dipole Z
-0.02893
Iac Mean
1.32501
In Ch Ikey
FUWUEFKEXZQKKA-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.171
Chi V 3 C
0.50837
Chi V 3 P
1.75877
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
0.69523
Jurs Rncg
0.36484
Jurs Rncs
16.9659
Jurs Rpcg
0.63566
Jurs Rpcs
5.37352
Jurs Rpsa
0.30476
Jurs Sasa
325.865
Jurs Tasa
226.552
Jurs Tpsa
99.3134
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.909
Shadow Xz
29.3989
Shadow Yz
21.866
Shadow Nu
2.54045
Tcm Name2
DA GUO BAI MU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/8413.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
1.78311
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
9.196
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
6.386
Es Sum Dss C
0.458
Es Sum S Ch3
4.026
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.467
Jurs Dpsa 3
42.4904
Jurs Fnsa 1
0.95182
Jurs Fnsa 2
-0.93182
Jurs Fnsa 3
-0.12235
Jurs Fpsa 1
0.04817
Jurs Fpsa 2
0.01576
Jurs Fpsa 3
0.00804
Jurs Pnsa 1
310.166
Jurs Pnsa 2
-303.647
Jurs Pnsa 3
-39.8689
Jurs Ppsa 1
15.6992
Jurs Ppsa 3
2.62151
Jurs Wnsa 1
101.072
Jurs Wnsa 2
-98.9479
Jurs Wnsa 3
-12.9919
Jurs Wpsa 1
5.11581
Jurs Wpsa 3
0.85425
Num Pi Bonds
0
Tcm Name En
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
0.321
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
-2.91981
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
1.76478
Shadow Xyfrac
0.66202
Shadow Xzfrac
0.74019
Shadow Yzfrac
0.73684
Strain Energy
2.22
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
10.0449
Shadow Ylength
7.50513
Shadow Zlength
3.95399
Admet Bbb Level
2
Isomeric Smiles
CC(C)C1=CC(=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
-2.065
Canonical Smiles
CC(C)C1=CC(=O)C(=CC=C1)O
Herb Alias Names
hinokitiol499-44-54-IsopropyltropoloneHinokitolbeta-ThujaplicineIsopropyltropoloneTHUJAPLICIN, BETATropolone, 4-isopropyl-.beta.-Thujaplicin
Minimized Energy
11.7
Molecular Volume
145.08
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
-2.245
Admet Ext Hepatotoxic
-2.96223
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