Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12576
- Core Entity Id
- 17148
- Source Entity Count
- 1
- Preferred Name
- Beta-terpinene
- Name En
- Pubchem Id
- 66841
- Smiles Canonical
- C=C1CC=C(C(C)C)CC1
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- SCWPFSIZUZUCCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3
- Isomeric Smiles
- CC(C)C1=CCC(=C)CC1
- Cas Id
- 99-84-3
- Ob Score
- 42.2890
- Mol Logp
- 3.3089
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4850
- Polar Surface Area
- 0.0000
- Molecular Volume
- 137.8800
- Alogp
- 3.5020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Terpinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-terpinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-terpinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Terpinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Terpinen
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Terpinen
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Terpinene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Terpinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methylene-1-(1-methylethyl)cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methylene-1-(1-methylethyl)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-84-3
Role
alias
Source
HERB_v2
Preferred
No
Name
99-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:59159
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:59159
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 4-methylene-1-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 4-methylene-1-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DV74J5RW4Y
Role
alias
Source
HERB_v2
Preferred
No
Name
DV74J5RW4Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-terpinene
Role
alias
Source
HERB_v2
Preferred
No
Name
b-terpinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1(7),3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1(7),3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Belta-Terinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
belta-Terinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
红柴胡; 黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHAI HU; HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Thorowax; Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-isopropyl-4-methylene-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
4-methylidene-1-propan-2-ylcyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-793-0
Role
alias
Source
TCMBank
Preferred
No
Name
belta-terinene
Role
alias
Source
TCMBank
Preferred
No
Name
β-terpinene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONG.beta.-Terpinen.beta.-Terpinene4-methylene-1-(1-methylethyl)cyclohexene99-84-3CHEBI:59159Cyclohexene, 4-methylene-1-(1-methylethyl)-DV74J5RW4Yb-terpinenep-Mentha-1(7),3-diene8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalBelta-Terinene红柴胡; 黄花蒿HONG CHAI HU; HUANG HUA HAORed Thorowax; Sweet Wormwood1-isopropyl-4-methylene-cyclohexene4-methylidene-1-propan-2-ylcyclohexeneEINECS 202-793-0β-terpinene
Cross References
Trusted external identifiers retained for this final record.
Cas
99-84-3
Herb
HBIN018337HBIN017729HBIN022258
Npass
NPC173228
Tcmid
20973251853882140621
Tcmsp
MOL004723
Sym Map
SMIT06585SMIT18798
Pub Chem
66841
Tcmbank
TCMBANKIN030030TCMBANKIN057361TCMBANKIN059188
Etcm Ingredient
belta-Terinene
Itcmdb Generated
ITX-INGREDIENT-5E92D794166AITX-INGREDIENT-7DAD4142DE09ITX-INGREDIENT-7ECBCA58FACC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.55965
Jy
2.55965
Bic
0.81505
Cic
0.39999
Phi
2.31075
Sic
0.87958
Log D
3.502
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.502
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3
Mol Wt
136.238
Pmi X
20.7215
Cas Id
99-84-3
Energy
2.89
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C1([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
6.98312
Chi V 1
4.05451
Chi V 2
3.38786
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
3.308900000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.48
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
SCWPFSIZUZUCCE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.28942.28925166
Suppress
0
Tcm Name
川芎
Admet Bbb
0.928
Chi V 3 C
0.5833
Chi V 3 P
2.16173
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.18473
Jurs Rncs
11.6007
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
309.154
Jurs Tasa
309.154
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.0896
Shadow Xz
30.0017
Shadow Yz
19.4027
Shadow Nu
2.27288
Tcm Name2
HONG CHAI HU; HUANG HUA HAO
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/beta-Terpinene.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0
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
7.58548
Kappa 2 Am
3.04628
Kappa 3 Am
1.99525
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
3.963
Es Sum Dds N
0
Es Sum Ds Ch
2.343
Es Sum Dss C
3.011
Es Sum S Ch3
4.527
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-309.154
Jurs Dpsa 3
17.5944
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.53858
Jurs Fnsa 3
-0.05692
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
309.154
Jurs Pnsa 2
-166.503
Jurs Pnsa 3
-17.5944
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
95.5759
Jurs Wnsa 2
-51.4751
Jurs Wnsa 3
-5.43937
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
0
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
3.577
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.743
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
3.502
Admet Ext Ppb
0.010015
Drug Likeness
0.485
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.46689
Shadow Xyfrac
0.75641
Shadow Xzfrac
0.72448
Shadow Yzfrac
0.75659
Strain Energy
2.01
Es Count Ss Ch2
3
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
136.125
Molecular Sasa
333.502
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.70165
Shadow Ylength
6.00798
Shadow Zlength
4.26842
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)C1=CCC(=C)CC1
Molecular Savol
286.386
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.852415
Admet Solubility
-3.844
Canonical Smiles
CC(C)C1=CCC(=C)CC1
Herb Alias Names
p-Mentha-1(7),3-dieneb-terpinene99-84-3Cyclohexene, 4-methylene-1-(1-methylethyl)-.beta.-Terpinen.beta.-TerpineneDV74J5RW4YCHEBI:591594-methylene-1-(1-methylethyl)cyclohexene
Minimized Energy
0.88
Molecular Weight
136.130
Molecular Volume
137.88
Molecular Weight
136.234
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.444
Admet Ext Hepatotoxic
-5.75364
Admet Unknown Alog P98
0
Molecular Surface Area
173.87
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.4282
Fda Maximum Daily Dose (Fdamdd)
0.097
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5298
Admet Ext Ppb Applicability#Mdpvalue
0.999817
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.53059
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.05091
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.690823
Quantitative Estimate Of Drug Likeness（Qed）
0.485