Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 1Reference: 5Target: 12Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39095
- Core Entity Id
- 70636
- Source Entity Count
- 1
- Preferred Name
- 1,8-cineole
- Name En
- Pubchem Id
- 2758
- Smiles Canonical
- CC12CCC(CC1)C(C)(C)O2
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- WEEGYLXZBRQIMU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
- Isomeric Smiles
- CC1(C2CCC(O1)(CC2)C)C
- Cas Id
- Ob Score
- 39.7292
- Mol Logp
- 2.7441
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5210
- Polar Surface Area
- 9.2300
- Molecular Volume
- 147.8300
- Alogp
- 2.1470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,8 Cineole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,8 cineole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,8 cineole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,8-Cineole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,8-cineole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
茵陈; 姜黄; 胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
莪朮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
温郁金Curcuma wenyujin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb; JIANG HUANG; Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,8-Cineol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Cineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Cineole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Cineole
Role
alias
Source
HERB_v2
Preferred
No
Name
1,8-Cineole
Role
alias
Source
TCMBank
Preferred
No
Name
1,8-Epoxy-p-menthane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,8-Epoxy-p-menthane
Role
alias
Source
HERB_v2
Preferred
No
Name
470-82-6
Role
alias
Source
HERB_v2
Preferred
No
Name
470-82-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cajeputol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cajeputol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eucalyptol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eucalyptol
Role
alias
Source
HERB_v2
Preferred
No
Name
Eucalyptole
Role
alias
Source
HERB_v2
Preferred
No
Name
Eucalyptole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eucapur
Role
alias
Source
HERB_v2
Preferred
No
Name
Eucapur
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zineol
Role
alias
Source
HERB_v2
Preferred
No
Name
cineole
Role
alias
Source
HERB_v2
Preferred
No
Name
cineole
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27); 8.活血化瘀药(33-33); 1.解表药(28-28)
Role
level1_name
Source
TCMBank
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
dampness-resolving medicinal; blood-activating and stasis-resolving medicinal; exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5); 1.活血止痛药(7-7); 1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal; blood-activating analgesic medicinal; wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1,8-cineole;1,8-Cineole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿;冬凌草;北野菊;生姜;黄花蒿;辽细辛;细辛;干姜;花椒;蔓荆子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG LING CAO;BEI YE JU;SHENG JIANG;HUANG HUA HAO;LIAO XI XIN;XI XIN;GAN JIANG;Zanthoxylum bungeanum;MAN JING ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua;BIushred Rabdosia;Boreal Wild Chrysanthemum;Fresh Common Ginger;Sweet Wormwood;Manchurian Wildginger;Siebold Wildginger;Common Ginger Dried Rhizome;Pricklyash peel;Threeleaf Chastetree Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,8 Cineole茵陈; 姜黄; 胡荽莪朮Artemisia scoparia温郁金Curcuma wenyujinCurcumaVirgate wormwood herb; JIANG HUANG; Coriandrum sativum L.1,8-Cineol1,8-Epoxy-p-menthane470-82-6CajeputolEucalyptolEucalyptoleEucapurZineolcineole4.利水渗湿药(27-27); 8.活血化瘀药(33-33); 1.解表药(28-28)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinal; blood-activating and stasis-resolving medicinal; exterior-releasing medicinal3.利水退黄药(5-5); 1.活血止痛药(7-7); 1.发散风寒药(16-16)4.破血消症药(6-6)blood-breaking mass-eliminating medicinalwater-draining and anti-icteric medicinal; blood-activating analgesic medicinal; wind-cold-dispersing1,8-cineole;1,8-Cineole青蒿;冬凌草;北野菊;生姜;黄花蒿;辽细辛;细辛;干姜;花椒;蔓荆子DONG LING CAO;BEI YE JU;SHENG JIANG;HUANG HUA HAO;LIAO XI XIN;XI XIN;GAN JIANG;Zanthoxylum bungeanum;MAN JING ZIArtemisia annua;BIushred Rabdosia;Boreal Wild Chrysanthemum;Fresh Common Ginger;Sweet Wormwood;Manchurian Wildginger;Siebold Wildginger;Common Ginger Dried Rhizome;Pricklyash peel;Threeleaf Chastetree Fruit2.清热药(64-64);17.温里药(11-13)heat-clearing medicinal;interior-warming medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
470-82-6
Hit
C0063
Herb
HBIN002100HBIN002102
Npass
NPC287331
Tcmid
2329923467234682390824964368940329403304033140332423507480
Tcmsp
MOL000122MOL000904MOL000917MOL001016MOL005970MOL011132
Sym Map
SMIT00016SMIT00085SMIT01406SMIT01698SMIT02648SMIT02673SMIT02680SMIT07653SMIT18462SMIT20157
Tcm Id
160421606144635676965396549655
Pub Chem
2758
Tcmbank
TCMBANKIN039514TCMBANKIN057565TCMBANKIN050582
Drug Bank
DB03852
Itcmdb Generated
ITX-INGREDIENT-4B02E9F64D5DITX-INGREDIENT-6B4012040720ITX-INGREDIENT-E092500674CBITX-INGREDIENT-C856979C30E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.17389
Jy
2.24032
Bic
0.74297
Cic
0.79589
Phi
1.38684
Sic
0.76993
Log D
2.147
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
2.147
Chi 0
8.11288
Chi 1
5.01938
Chi 2
5.75029
In Ch I
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
Mol Wt
154.253
Pmi X
40.948841.1194
Energy
13.9713.99
Sc 3 C
9
Sc 3 P
24
Smiles
C([H])([H])(C(OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C12[H]C([H])([H])(C([H])(C(C([H])([H])[H])(C([H])([H])[H])O1)C([H])([H])C2([H])[H])C([H])([H])C12C([H])([H])[H]
Zagreb
64
37 Flag
37
Chi 3 C
2.12159
Chi 3 P
4.18026
Chi V 0
7.81402
Chi V 1
4.72052
Chi V 2
4.92969
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
1.11111
Mol Log P
2.744100000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
45.858
Chi 3 Ch
0
Dipole X
0.124350.15248
Dipole Y
-0.04150.18499
Dipole Z
-0.00424-0.15716
Iac Mean
1.12425
In Ch Ikey
WEEGYLXZBRQIMU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.7292164639.72921646;59.95977576
Suppress
01
Tcm Name
茵陈; 姜黄; 胡荽莪朮
Admet Bbb
0.368
Chi V 3 C
1.51357
Chi V 3 P
3.53588
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.958940.96101
Jurs Rncg
0.58929
Jurs Rncs
6.945447.32428
Jurs Rpcg
0.499890.5001
Jurs Rpcs
0
Jurs Rpsa
0.038980.04105
Jurs Sasa
302.342302.743
Jurs Tasa
290.315290.556
Jurs Tpsa
11.786112.429
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
31.6932.7259
Shadow Xz
36.448836.6357
Shadow Yz
28.361628.6156
Shadow Nu
1.294711.33524
Tcm Name2
Artemisia scoparia温郁金Curcuma wenyujin
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/1,8-cineole.mol2/TCM_database/8.活血化瘀药(33-33)/4.破血消症药(6-6)/莪朮/温郁金Curcuma wenyujin/Structure/1,8-cineole.mol2
Reference
2, 660, 5373, 5501
Chi V 3 Ch
0
Dipole Mag
0.222870.22294
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
6.06
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.60093
Kappa 2 Am
2.00703
Kappa 3 Am
1.09928
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
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
0
Es Sum Dss C
0
Es Sum S Ch3
6.756
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-302.342-302.743
Jurs Dpsa 3
14.357414.5677
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.62627
Jurs Fnsa 3
-0.04749-0.04812
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
302.342302.743
Jurs Pnsa 2
-189.346-189.597
Jurs Pnsa 3
-14.3574-14.5677
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
91.410791.6536
Jurs Wnsa 2
-57.2473-57.3994
Jurs Wnsa 3
-4.34086-4.41029
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CurcumaVirgate wormwood herb; JIANG HUANG; Coriandrum sativum L.
Level1 Name
4.利水渗湿药(27-27); 8.活血化瘀药(33-33); 1.解表药(28-28)8.活血化瘀药(33-33)
Level2 Name
3.利水退黄药(5-5); 1.活血止痛药(7-7); 1.发散风寒药(16-16)4.破血消症药(6-6)
Admet Psa 2 D
8.93
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.314
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.823
Es Sum Sss Nh
0
Es Sum Ssss C
0.378
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.147
Admet Ext Ppb
-2.17487
Drug Likeness
0.521
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
0
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
18
Num Ring Bonds
9
Organic Count
11
Rad Of Gyration
1.21131.21629
Shadow Xyfrac
0.645160.65625
Shadow Xzfrac
0.753220.77416
Shadow Yzfrac
0.742940.77096
Strain Energy
0.570.59
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
321.784
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.928757.93555
Shadow Ylength
6.195116.28411
Shadow Zlength
5.938056.12917
Level1 Name En
blood-activating and stasis-resolving medicinaldampness-resolving medicinal; blood-activating and stasis-resolving medicinal; exterior-releasing medicinal
Level2 Name En
blood-breaking mass-eliminating medicinalwater-draining and anti-icteric medicinal; blood-activating analgesic medicinal; wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1(C2CCC(O1)(CC2)C)C
Molecular Savol
273.029
Molecule Weight
154.28
Num Atom Classes
8
Num Bridge Bonds
9
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.67131
Admet Solubility
-3.157
Canonical Smiles
CC1(C2CCC(O1)(CC2)C)C
Herb Alias Names
Eucalyptolcineole470-82-61,8-CineolCajeputol1,8-Epoxy-p-menthaneEucalyptoleEucapurZineol
Minimized Energy
13.4
Molecular Volume
147.83150.57
Molecular Weight
154.249
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
16.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.668
Admet Ext Hepatotoxic
-2.18923
Admet Unknown Alog P98
0
Molecular Surface Area
185.67
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
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.07
Admet Ext Ppb Applicability#Md
8.23927
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.91494
Admet Ext Ppb Applicability#Mdpvalue
0.999941
Molecular Fractional Polar Surface Area
0.049
Admet Ext Hepatotoxic Applicability#Md
9.1688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.132092
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.373909