Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12577
- Core Entity Id
- 17149
- Source Entity Count
- 1
- Preferred Name
- Beta-terpineol
- Name En
- Pubchem Id
- 8748
- Smiles Canonical
- C=C(C)C1CCC(C)(O)CC1
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- RUJPNZNXGCHGID-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3
- Isomeric Smiles
- CC(=C)C1CCC(CC1)(C)O
- Cas Id
- 138-87-4
- Ob Score
- 47.8880
- Mol Logp
- 2.5037
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- 20.2300
- Molecular Volume
- 148.8600
- Alogp
- 2.4690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Terpineol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Beta-terpineol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-terpineol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(1-methylethenyl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-4-(1-methylethenyl)cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
138-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
138-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7299-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7299-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-Terpineol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 1-methyl-4-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 1-methyl-4-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-beta-Terpineol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-beta-Terpineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-8-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-8-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-Terpineol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-beta-Terpineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-|A-Terpineol
Role
alias
Source
itcmdb_public
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
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Cis-Belta-Terpineol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
cis-belta-Terpineol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trans-Belta-Terpineol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
trans-belta-Terpineol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
迷迭香;红柴胡;麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI DIE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rosemary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
川芎;陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal;qi-regulating 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
T-Terpineol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-isopropenyl-1-methyl-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
cis-belta-terpineol
Role
alias
Source
TCMBank
Preferred
No
Name
cis-β-terpineol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-belta-terpineol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-β-terpineol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
花椒Zanthoxylum bungeanumPricklyash peel1-Methyl-4-(1-methylethenyl)cyclohexanol138-87-47299-40-3A-TerpineolCyclohexanol, 1-methyl-4-(1-methylethenyl)-cis-beta-Terpineolp-Menth-8-en-1-oltrans-trans-beta-Terpineoltrans-|A-Terpineol17.温里药(11-13)interior-warming medicinal鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalCis-Belta-Terpineol麻黄(草麻黄)MA HUANGChinese EphedraTrans-Belta-Terpineol迷迭香;红柴胡;麻黄(草麻黄)MI DIE XIANGRosemary川芎;陈皮CHUAN XIONG;Pericarpium Citri Reticulatae8.活血化瘀药(33-33);5.理气药(22-22)blood-activating and stasis-resolving medicinal;qi-regulating medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalT-Terpineol4-isopropenyl-1-methyl-cyclohexanolcis-β-terpineoltrans-β-terpineol
Cross References
Trusted external identifiers retained for this final record.
Cas
138-87-4
Herb
HBIN018338HBIN010585HBIN020819HBIN020828HBIN046717HBIN046723HBIN047290
Npass
NPC100445
Tcmid
2097720978252073200533689377023941439845
Tcmsp
MOL000696MOL006868
Sym Map
SMIT03240SMIT17873SMIT17874SMIT18802SMIT19486
Tcm Id
6238
Pub Chem
8748
Tcmbank
TCMBANKIN053700TCMBANKIN055695TCMBANKIN057364TCMBANKIN057365TCMBANKIN057753TCMBANKIN058697
Itcmdb Generated
ITX-INGREDIENT-A702E0ED0CEDITX-INGREDIENT-DCC54215DCB5ITX-INGREDIENT-CA4DE52FEB22ITX-INGREDIENT-3856CF9CD354ITX-INGREDIENT-B3F1D631F432
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.39909
Jy
2.43017
Bic
0.74297
Cic
0.79589
Phi
2.3811
Sic
0.76993
Log D
2.469
Sc 0
11
Sc 1
11
Sc 2
16
Type
Other ingredients
Alog P
2.469
Chi 0
8.48312
Chi 1
5.01163
Chi 2
5.24566
In Ch I
InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3
Mol Wt
154.253
Pmi X
26.4478
Cas Id
138-87-4
Energy
-0.42
Sc 3 C
6
Sc 3 P
16
Smiles
C([H])([H])([H])C(C1([H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])C1([H])[H])=C([H])[H]
Zagreb
54
37 Flag
37
Chi 3 C
1.7071
Chi 3 P
3.32661
Chi V 0
7.56009
Chi V 1
4.38943
Chi V 2
4.11756
C Count
10
Kappa 1
9.0909
Kappa 2
3.16406
Kappa 3
2.5
Mol Log P
2.503700000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.387
Chi 3 Ch
0
Dipole X
-0.87591
Dipole Y
-0.17523
Dipole Z
-0.35445
Iac Mean
1.12425
In Ch Ikey
RUJPNZNXGCHGID-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.888
Suppress
0
Tcm Name
花椒
Admet Bbb
0.28
Chi V 3 C
1.02649
Chi V 3 P
2.75968
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.88325
Jurs Rncg
0.48546
Jurs Rncs
18.1016
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.11674
Jurs Sasa
319.389
Jurs Tasa
282.103
Jurs Tpsa
37.2869
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.3943
Shadow Xz
33.6202
Shadow Yz
21.7532
Shadow Nu
1.92212
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Beta-Terpineol.mol2
Reference
2, 6, 660
Chi V 3 Ch
0
Dipole Mag
0.96101
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
9.644
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.79345
Kappa 2 Am
2.97859
Kappa 3 Am
2.33321
Num Hdonors
1
Num Chains
4
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
3.944
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.278
Es Sum S Ch3
4.02
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-319.389
Jurs Dpsa 3
28.2491
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.80342
Jurs Fnsa 3
-0.08845
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
319.389
Jurs Pnsa 2
-256.603
Jurs Pnsa 3
-28.2492
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
102.01
Jurs Wnsa 2
-81.9564
Jurs Wnsa 3
-9.02248
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
20.815
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
4.096
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.662
Es Sum Sss Nh
0
Es Sum Ssss C
-0.397
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.469
Admet Ext Ppb
-2.43991
Drug Likeness
0.575
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
0
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.46343
Shadow Xyfrac
0.74866
Shadow Xzfrac
0.65307
Shadow Yzfrac
0.70512
Strain Energy
0.72
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
340.787
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.94739
Shadow Ylength
5.96113
Shadow Zlength
5.17519
Level1 Name En
interior-warming medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=C)C1CCC(CC1)(C)O
Molecular Savol
290.86
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.66348
Admet Solubility
-2.432
Canonical Smiles
CC(=C)C1CCC(CC1)(C)O
Herb Alias Names
138-87-4cis-beta-Terpineoltrans-beta-Terpineolp-Menth-8-en-1-olCyclohexanol, 1-methyl-4-(1-methylethenyl)-trans-|A-Terpineol1-Methyl-4-(1-methylethenyl)cyclohexanol7299-40-3cis-.beta.-Terpineol
Minimized Energy
-1.14
Molecular Volume
148.86
Molecular Weight
154.249
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.205
Admet Ext Hepatotoxic
-5.11634
Admet Unknown Alog P98
0
Molecular Surface Area
194.37
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
9.60885
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7879
Admet Ext Ppb Applicability#Mdpvalue
0.967975
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
9.79705
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.032563
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.136421