Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16612
- Core Entity Id
- 21634
- Source Entity Count
- 1
- Preferred Name
- Tereben
- Name En
- Pubchem Id
- 11463
- Smiles Canonical
- CC(C)C1=CC[C@@H](C)C=C1
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- MOYAFQVGZZPNRA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
- Isomeric Smiles
- CC1=CCC(=C(C)C)CC1
- Cas Id
- Ob Score
- 29.6240
- Mol Logp
- 3.4530
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4470
- Polar Surface Area
- 0.0000
- Molecular Volume
- 136.8500
- Alogp
- 3.2540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta-Terpinene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Delta-Terpinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-terpinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta-terpinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tereben
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tereben
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tereben
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
delta-Terpinene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta-terpinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4(8)-p-Menthadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4(8)-p-Menthadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropylidene-1-methylcyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropylidene-1-methylcyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
586-62-9
Role
alias
Source
HERB_v2
Preferred
No
Name
586-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoterpinene
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoterpinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nofmer TP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nofmer TP
Role
alias
Source
HERB_v2
Preferred
No
Name
TERPINOLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
TERPINOLENE
Role
alias
Source
HERB_v2
Preferred
No
Name
Tereben
Role
alias
Source
HERB_v2
Preferred
No
Name
Tereben
Role
alias
Source
itcmdb_public
Preferred
No
Name
Terpinolen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Terpinolen
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terpinolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Terpinolene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,4(8)-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,4(8)-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Terpinolene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
橘皮(陈皮);孔石莼;缬草;茴香;水松;非洲罗勒;紫菜;生姜;玳玳花;辽细辛;山杏仁;羌活;杏仁;细辛;水芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒; 荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼;侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香附; 松节; 香薷; 川芎; 陈皮; 茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JU PI;KONG SHI CHUN;XIE CAO;HUI XIANG;SHUI SONG;FEI ZHOU LUO LE;ZI CAI;SHENG JIANG;DAI DAI HUA;LIAO XI XIN;SHAN XING REN;QIANG HUO;XING REN;XI XIN;SHUI QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum; Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis; Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel; Capsella bursapastoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp;Pertusate Ulva Frond ;Common Valeriana;Fennel Fruit;FragiIe Codium Frond ;African Basil*;Laver;Fresh Common Ginger;Bitter Citrus;Manchurian Wildginger;Ansu Apricot Seed;Incised Notopterygium;Apricot Seed;Siebold Wildginger ;Javan Waterdropwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN;CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANH FU; Song jie (pine node); Mosla chinensis; CHUAN XIONG; Pericarpium Citri Reticulatae; Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
alpha-terpinolene
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13); 4.利水渗湿药(27-27); 17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22);7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal; dampness-resolving medicinal; interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal;hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Cyclohexene, 1-methyl-4-(1-methylethylidene)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methyl-4-(1-methylethylidene)-cyclohexene
Role
preferred
Source
ETCM_v2
Preferred
Yes
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.
Delta-Terpinene侧柏叶CE BAI YE1,4(8)-p-Menthadiene4-Isopropylidene-1-methylcyclohexene586-62-9IsoterpineneNofmer TPTERPINOLENETerpinolenalpha-Terpinolenep-Mentha-1,4(8)-diene7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal当归橘皮(陈皮);孔石莼;缬草;茴香;水松;非洲罗勒;紫菜;生姜;玳玳花;辽细辛;山杏仁;羌活;杏仁;细辛;水芹花椒; 荠菜香橼;侧柏叶香附; 松节; 香薷; 川芎; 陈皮; 茵陈Citrus medica LJU PI;KONG SHI CHUN;XIE CAO;HUI XIANG;SHUI SONG;FEI ZHOU LUO LE;ZI CAI;SHENG JIANG;DAI DAI HUA;LIAO XI XIN;SHAN XING REN;QIANG HUO;XING REN;XI XIN;SHUI QINZanthoxylum bungeanum; Zanthoxylum schinifolium油松Pinus tabulaefomis; Artemisia scopariaAngelica sinensisPricklyash peel; Capsella bursapastorisTangerine Pericarp;Pertusate Ulva Frond ;Common Valeriana;Fennel Fruit;FragiIe Codium Frond ;African Basil*;Laver;Fresh Common Ginger;Bitter Citrus;Manchurian Wildginger;Ansu Apricot Seed;Incised Notopterygium;Apricot Seed;Siebold Wildginger ;Javan WaterdropwortXIANG YUAN;CE BAI YEXIANH FU; Song jie (pine node); Mosla chinensis; CHUAN XIONG; Pericarpium Citri Reticulatae; Virgate wormwood herb13.补虚药(60-62)17.温里药(11-13); 4.利水渗湿药(27-27); 17.温里药(11-13)5.理气药(22-22)5.理气药(22-22);7.止血药(25-26)interior-warming medicinal; dampness-resolving medicinal; interior-warming medicinalqi-regulating medicinalqi-regulating medicinal;hemostatic medicinaltonifying and replenishing medicinal1.利水消肿药(11-11)3.补血药 (6-7)blood-tonifying medicinalwater-draining and swelling-dispersing medicinalCyclohexene, 1-methyl-4-(1-methylethylidene)1-Methyl-4-(1-methylethylidene)-cyclohexene17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
586-62-969073-38-7
Herb
HBIN023212HBIN045937HBIN022252
Npass
NPC3649
Tcmid
20982244313253034221352133706640486404874048840489
Tcmsp
MOL000264MOL013242
Sym Map
SMIT01641SMIT02903SMIT13921SMIT18611
Tcm Id
195223329559
Pub Chem
11463
Tcmbank
TCMBANKIN014619TCMBANKIN040626TCMBANKIN050604TCMBANKIN052435TCMBANKIN053763TCMBANKIN057690TCMBANKIN059968TCMBANKIN053633
Etcm Ingredient
delta-Terpinene1-Methyl-4-(1-methylethylidene)-cyclohexene
Itcmdb Generated
ITX-INGREDIENT-531A4826B6BCITX-INGREDIENT-BB221B4D9DEFITX-INGREDIENT-36EB1F7ECEC0ITX-INGREDIENT-377EB8DB37ADITX-INGREDIENT-A18F18F89482ITX-INGREDIENT-ACA1052B26FFITX-INGREDIENT-CB2B65AB73F7ITX-INGREDIENT-5E30D8CE1212ITX-INGREDIENT-A853EDE67EC2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84643
Jx
2.58574
Jy
2.58574
Bic
0.79399
Cic
0.47548
Phi
2.31075
Sic
0.85686
Log D
3.254
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.254
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/h4H,5-7H2,1-3H3
Mol Wt
136.238
Pmi X
19.4668
Energy
2.31
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])=C([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])C([H])([H])[C@@]1([H])C([H])([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
7.09385
Chi V 1
4.08123
Chi V 2
3.43092
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
3.453000000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.819
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
MOYAFQVGZZPNRA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.62429.624429838.904514538.905
Suppress
0
Tcm Name
侧柏叶
Admet Bbb
0.852
Chi V 3 C
0.6206
Chi V 3 P
2.00921
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
0.15502
Jurs Rncs
4.45554
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
306.497
Jurs Tasa
306.497
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.1901
Shadow Xz
30.099
Shadow Yz
17.4304
Shadow Nu
2.42312
Tcm Name2
Citrus medica LJU PI;KONG SHI CHUN;XIE CAO;HUI XIANG;SHUI SONG;FEI ZHOU LUO LE;ZI CAI;SHENG JIANG;DAI DAI HUA;LIAO XI XIN;SHAN XING REN;QIANG HUO;XING REN;XI XIN;SHUI QINZanthoxylum bungeanum; Zanthoxylum schinifolium油松Pinus tabulaefomis; Artemisia scoparia
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/delta-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
0
Es Sum Dds N
0
Es Sum Ds Ch
6.92
Es Sum Dss C
1.498
Es Sum S Ch3
6.738
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.497
Jurs Dpsa 3
17.3133
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.5229
Jurs Fnsa 3
-0.05649
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
306.497
Jurs Pnsa 2
-160.265
Jurs Pnsa 3
-17.3133
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
93.9403
Jurs Wnsa 2
-49.1208
Jurs Wnsa 3
-5.30647
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CE BAI YE
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
1.226
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.45
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
3.254
Admet Ext Ppb
0.278696
Drug Likeness
0.447
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
3
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
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.4656
Shadow Xyfrac
0.74733
Shadow Xzfrac
0.74571
Shadow Yzfrac
0.71428
Strain Energy
0.65
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
332.313
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.88958
Shadow Ylength
5.97905
Shadow Zlength
4.08133
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CCC(=C(C)C)CC1
Molecular Savol
286.409
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.28695
Admet Solubility
-3.627
Canonical Smiles
CC1=CCC(=C(C)C)CC1
Herb Alias Names
TERPINOLENE586-62-9IsoterpineneTerpinolenalpha-Terpinolene4-Isopropylidene-1-methylcyclohexenep-Mentha-1,4(8)-diene1,4(8)-p-MenthadieneNofmer TPTereben
Minimized Energy
1.66
Molecular Weight
136.130
Molecular Volume
136.85
Molecular Weight
136.234
Molecule Formula
C10H16
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
0
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
-2.704
Admet Ext Hepatotoxic
-4.35503
Admet Unknown Alog P98
0
Molecular Surface Area
173.43
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
9.68697
Fda Maximum Daily Dose (Fdamdd)
0.905
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5743
Admet Ext Ppb Applicability#Mdpvalue
0.95928
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.36475
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.047228
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.285521
Quantitative Estimate Of Drug Likeness（Qed）
0.519