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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10479
- Core Entity Id
- 14809
- Source Entity Count
- 1
- Preferred Name
- Thujone
- Name En
- Pubchem Id
- 10931629
- Smiles Canonical
- CC(C)[C@@]12CC(=O)[C@@H](C)[C@@H]1C2
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- USMNOWBWPHYOEA-MRTMQBJTSA-N
- Inchi
- InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C
- Cas Id
- 546-80-5
- Ob Score
- 48.4808
- Mol Logp
- 2.2576
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5630
- Polar Surface Area
- 17.0700
- Molecular Volume
- 145.4300
- Alogp
- 1.9100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dl-Thujone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thujone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-thujone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-thujone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dl-Thujone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dl-thujone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-thujone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isothujone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isothujone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isothujone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thujone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thujone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Thujone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Thujone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dl-Thujone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Α-Thujone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-thujone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
α-thujone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北艾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI AI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mugwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-3-Thujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-3-Thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isothujone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Isothujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-beta-Thujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-3-Isothujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-3-Isothujone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-3-thujanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-3-thujanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-thujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
471-15-8
Role
alias
Source
HERB_v2
Preferred
No
Name
471-15-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
546-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Absinthol
Role
alias
Source
HERB_v2
Preferred
No
Name
Absinthol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-beta-Thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
D-beta-Thujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
THUJONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thujon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thujon
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-thujone
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Isothujone
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Isothujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Thujone
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Thujone
Role
alias
Source
HERB_v2
Preferred
No
Name
α- thujone
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dl-ThujoneAlpha-thujoneIsothujoneΑ-Thujone北艾花椒BEI AIZanthoxylum schinifoliumMugwortPricklyash peel(+)-3-Thujone(+)-Isothujone(+)-Thujone(+)-beta-Thujone(-)-3-Isothujone(-)-3-thujanone(-)-alpha-thujone471-15-8546-80-5AbsintholD-beta-ThujoneThujonbeta-Thujoned-Isothujonel-Thujoneα- thujone17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
546-80-5
Herb
HBIN015724HBIN024321HBIN031309HBIN046369
Npass
NPC187796NPC204852NPC285814NPC83187
Tcmid
117392432134292
Tcmsp
MOL001113MOL001242
Sym Map
SMIT02089SMIT03583SMIT03691
Tcm Id
1004711277112781631233264926861
Pub Chem
1093162911027123046121230461324928626149191456
Tcmbank
TCMBANKIN010725TCMBANKIN020390TCMBANKIN053819TCMBANKIN060372
Etcm Ingredient
alpha-Thujoneα-thujone
Itcmdb Generated
ITX-INGREDIENT-87B17B7FD46FITX-INGREDIENT-93399CF92CB7ITX-INGREDIENT-A427857F1B98ITX-INGREDIENT-EECB48D00464
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02716
Jx
2.17605
Jy
2.20232
Bic
0.81805
Cic
0.43226
Phi
1.25123
Sic
0.87504
Log D
1.91
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.91
Chi 0
8.22361
Chi 1
5.07702
Chi 2
5.239
In Ch I
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
Mol Wt
152.237
Pmi X
32.8795
Cas Id
546-80-5
Energy
68.47
Sc 3 C
8
Sc 3 P
27
Smiles
C([H])([H])([H])[C@]1([H])C(=O)C([H])([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(C2([H])[H])[C@]12[H]CC1C2CC2(CC1=O)C(C)C
Zagreb
64
37 Flag
37
Chi 3 C
1.35905
Chi 3 P
4.35824
Chi V 0
7.55451
Chi V 1
4.60444
Chi V 2
4.63024
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.87791
Mol Log P
2.2576
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
44.539
Chi 3 Ch
0.20412
Dipole X
-0.7625
Dipole Y
-0.53456
Dipole Z
0.09541
Iac Mean
1.15417
In Ch Ikey
USMNOWBWPHYOEA-MRTMQBJTSA-NUSMNOWBWPHYOEA-XKSSXDPKSA-N
Is Chiral
0
Ob Score
48.4808248248.48082548.48163.88074963.8807490663.881
Suppress
0
Tcm Name
北艾花椒
Admet Bbb
0.163
Chi V 3 C
1.1809
Chi V 3 P
3.73876
Es Sum D O
11.324
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.8557
Jurs Rncg
0.49559
Jurs Rncs
22.7272
Jurs Rpcg
0.81555
Jurs Rpcs
4.53051
Jurs Rpsa
0.14429
Jurs Sasa
317.817
Jurs Tasa
271.959
Jurs Tpsa
45.8586
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
44.2171
Shadow Xz
32.1037
Shadow Yz
22.5893
Shadow Nu
1.72715
Tcm Name2
BEI AIZanthoxylum schinifolium
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/alpha-Thujone.mol2/TCM_database/2007_3d_all/11742.mol2
Reference
660
Chi V 3 Ch
0.20412
Dipole Mag
0.93608
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.32614
Kappa 2 Am
1.87869
Kappa 3 Am
0.79978
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
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
0
Es Sum Dss C
0.509
Es Sum S Ch3
6.611
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-230.868
Jurs Dpsa 3
27.2705
Jurs Fnsa 1
0.8632
Jurs Fnsa 2
-0.52139
Jurs Fnsa 3
-0.08176
Jurs Fpsa 1
0.13679
Jurs Fpsa 2
0.02282
Jurs Fpsa 3
0.00405
Jurs Pnsa 1
274.342
Jurs Pnsa 2
-165.706
Jurs Pnsa 3
-25.9833
Jurs Ppsa 1
43.4747
Jurs Ppsa 3
1.28717
Jurs Wnsa 1
87.1907
Jurs Wnsa 2
-52.6641
Jurs Wnsa 3
-8.25795
Jurs Wpsa 1
13.817
Jurs Wpsa 3
0.40908
Num Pi Bonds
0
Tcm Name En
MugwortPricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.188
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.827
Es Sum Sss Nh
0
Es Sum Ssss C
0.454
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.91
Admet Ext Ppb
-3.57279
Drug Likeness
0.563
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
0
Es Count Dss C
1
Es Count S Ch3
3
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
7
Organic Count
11
Rad Of Gyration
1.57254
Shadow Xyfrac
0.767
Shadow Xzfrac
0.68477
Shadow Yzfrac
0.67676
Strain Energy
9.12
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
307.934
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.99848
Shadow Ylength
6.40653
Shadow Zlength
5.21001
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)CC[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C
Molecular Savol
263.707
Molecule Weight
152.26164.32
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.05341
Admet Solubility
-2.85
Canonical Smiles
CC1C2CC2(CC1=O)C(C)C
Herb Alias Names
546-80-5(-)-alpha-thujoneTHUJONEalpha-(-)-ThujoneThujonl-Thujone(-)-3-Isothujone(-)-3-thujanoneAbsinthol
Minimized Energy
59.35
Molecular Weight
152.120164.160
Molecular Volume
145.43
Molecular Weight
152.23152.233
Num Macro Chains
0
Molecular Formula
C10H16OC12H20
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
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
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.051
Admet Ext Hepatotoxic
-6.75474
Admet Unknown Alog P98
0
Molecular Surface Area
173.66
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
7.31957
Fda Maximum Daily Dose (Fdamdd)
0.0590.125
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.49968
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
7.08288
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.227873
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993715
Quantitative Estimate Of Drug Likeness（Qed）
0.5190.563