Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34905
- Core Entity Id
- 41984
- Source Entity Count
- 1
- Preferred Name
- Terpilene
- Name En
- Pubchem Id
- 7462
- Smiles Canonical
- CC1=CC=C(CC1)C(C)C
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- YHQGMYUVUMAZJR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
- Isomeric Smiles
- CC1=CC=C(CC1)C(C)C
- Cas Id
- 99-86-5
- Ob Score
- 33.9508
- Mol Logp
- 3.3089
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5180
- Polar Surface Area
- 0.0000
- Molecular Volume
- 139.2500
- Alogp
- 3.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Terpilene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terpilene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terpilene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropyl-4-methyl-1,3-cyclohexadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isopropyl-4-methyl-1,3-cyclohexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-isopropyl-4-methylcyclohexa-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-isopropyl-4-methylcyclohexa-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
99-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-TERPINENE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-TERPINENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3558
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3558
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terpinen
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Terpinen
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alpha-Terpinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
alpha-Terpinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
松节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Song jie (pine node)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
香橼;茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L;Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN;Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
alpha-Terinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡荽子;火麻仁;南鹤虱;风箱树叶;毒芹根;五味子(北五味子);天名精;茴香;大叶香薷;独活;橘皮;桂枝;茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU SUI ZI;HUO MA REN;NAN HE SHI;FENG XIANG SHU YE;DU QIN GEN;WU WEI ZI;XIANG ZHANG;TIAN MING JING;HUI XIANG;DA YE XIANG RU;DU HUO;JU PI;YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriander Seed;Hemp FimbIe Seed;Wild Carrot Fruit;BeautifuI Sweetgum Leaf;European WaterhemIock Root;Chinese MagnoIiavine;Yellow Cinnamon;Common Carpesium;FenneI Fruit;Twoanther Mosla;DoubIeteeth Pubescent AngeIica;Tangerine Pericarp;Cinnamomum cassia;CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-1-Isopropyl-4-methyl-1,3-cyclohexadiene1-Methyl-4-(1-methylethyl)-1,3-cyclohexadiene1-isopropyl-4-methylcyclohexa-1,3-diene99-86-5ALPHA-TERPINENEFEMA No. 3558alpha-Terpinenp-Mentha-1,3-diene松节油松Pinus tabulaefomisSong jie (pine node)15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal香橼;茵陈Citrus medica L;Artemisia scopariaXIANG YUAN;Virgate wormwood herb5.理气药(22-22)qi-regulating medicinalalpha-Terinene胡荽子;火麻仁;南鹤虱;风箱树叶;毒芹根;五味子(北五味子);天名精;茴香;大叶香薷;独活;橘皮;桂枝;茵陈蒿HU SUI ZI;HUO MA REN;NAN HE SHI;FENG XIANG SHU YE;DU QIN GEN;WU WEI ZI;XIANG ZHANG;TIAN MING JING;HUI XIANG;DA YE XIANG RU;DU HUO;JU PI;YIN CHEN HAOCoriander Seed;Hemp FimbIe Seed;Wild Carrot Fruit;BeautifuI Sweetgum Leaf;European WaterhemIock Root;Chinese MagnoIiavine;Yellow Cinnamon;Common Carpesium;FenneI Fruit;Twoanther Mosla;DoubIeteeth Pubescent AngeIica;Tangerine Pericarp;Cinnamomum cassia;CapiIIary Wormwood1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing胡荽Coriandrum sativum L.
Cross References
Trusted external identifiers retained for this final record.
Cas
99-86-5
Herb
HBIN045966HBIN015700HBIN017272
Npass
NPC239039
Tcmid
2097223909244652518634249342883445739439
Tcmsp
MOL000911
Sym Map
SMIT02147SMIT03410SMIT17870SMIT18463
Tcm Id
6871112601126111262114381515515156151571554217584175851758617587175881758917590175911759221518215192152021521
Pub Chem
7462
Tcmbank
TCMBANKIN048823TCMBANKIN050601TCMBANKIN057360TCMBANKIN053027TCMBANKIN059914
Itcmdb Generated
ITX-INGREDIENT-49263FD6725CITX-INGREDIENT-8F6978D81E5EITX-INGREDIENT-3684068E7178ITX-INGREDIENT-F989A7EA6F49
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.64298
Jy
2.64298
Bic
0.75926
Cic
0.59999
Phi
2.31075
Sic
0.81938
Log D
3.448
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.448
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/h4,6,8H,5,7H2,1-3H3
Mol Wt
136.238
Pmi X
19.7253
Cas Id
99-86-5
Energy
1.89
Sc 3 C
3
Sc 3 P
14
Smiles
C1(C([H])([H])[H])=C([H])C([H])=C(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
7.14626
Chi V 1
4.06116
Chi V 2
3.4093
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
47.552
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
YHQGMYUVUMAZJR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.9507990433.951
Suppress
0
Tcm Name
松节
Admet Bbb
0.912
Chi V 3 C
0.61065
Chi V 3 P
2.13152
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
0.14316
Jurs Rncs
0.79532
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
305.531
Jurs Tasa
305.531
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.2764
Shadow Xz
30.0682
Shadow Yz
18.8828
Shadow Nu
2.38782
Tcm Name2
油松Pinus tabulaefomis
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/alpha-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
4.53
Es Sum Dss C
3.12
Es Sum S Ch3
6.73
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.531
Jurs Dpsa 3
15.1648
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50943
Jurs Fnsa 3
-0.04964
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
305.531
Jurs Pnsa 2
-155.644
Jurs Pnsa 3
-15.1648
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
93.349
Jurs Wnsa 2
-47.5539
Jurs Wnsa 3
-4.63331
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Song jie (pine node)
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
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
2.545
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.74
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
3.448
Admet Ext Ppb
0.491306
Drug Likeness
0.518
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
2
Es Count Dss C
2
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
1.47473
Shadow Xyfrac
0.74516
Shadow Xzfrac
0.73428
Shadow Yzfrac
0.75883
Strain Energy
1.47
Es Count Ss Ch2
2
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
334.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.88832
Shadow Ylength
6.00896
Shadow Zlength
4.14114
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(CC1)C(C)C
Molecular Savol
287.394
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.80911
Admet Solubility
-3.797
Canonical Smiles
CC1=CC=C(CC1)C(C)C
Herb Alias Names
ALPHA-TERPINENE99-86-5p-Mentha-1,3-diene1-Isopropyl-4-methyl-1,3-cyclohexadiene1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-alpha-Terpinen1-isopropyl-4-methylcyclohexa-1,3-diene1-Methyl-4-(1-methylethyl)-1,3-cyclohexadieneFEMA No. 3558
Minimized Energy
0.42
Molecular Volume
139.25
Molecular Weight
136.234
Molecule Formula
C10H16
Num Macro Chains
0
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
-2.506
Admet Ext Hepatotoxic
-4.61395
Admet Unknown Alog P98
0
Molecular Surface Area
175.83
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
10.723
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.398
Admet Ext Ppb Applicability#Mdpvalue
0.630007
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.73282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.154177