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: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43434
- Core Entity Id
- 86445
- Source Entity Count
- 1
- Preferred Name
- (3S,5S)-[6]-gingerdiol
- Name En
- Pubchem Id
- 15839040
- Smiles Canonical
- CCCCC[C@H](O)C[C@@H](O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C17H28O4
- Molecular Weight
- 296.4020
- Inchikey
- QYXKQNMJTHPKBP-GJZGRUSLSA-N
- Inchi
- InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5650
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 69.9200
- Molecular Volume
- 261.7000
- Alogp
- 3.5650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,5S)-[6]-gingerdiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,5S)-[6]-gingerdiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zingiber officinale
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
Aliases
Additional names normalized into the restored final schema.
生姜Zingiber officinale1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN011501
Etcm Ingredient
(3S,5S)-[6]-gingerdiol
Itcmdb Generated
ITX-INGREDIENT-B2FD6B00C365ITX-INGREDIENT-CBFE15CBF68C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
2.27004
Jy
2.35428
Bic
0.83335
Cic
0.57142
Phi
8.53673
Sic
0.8699
Log D
3.565
Sc 0
21
Sc 1
21
Sc 2
26
Alog P
3.565
Chi 0
15.6649
Chi 1
10.0621
Chi 2
8.34386
Pmi X
60.605
Energy
13.56
Sc 3 C
5
Sc 3 P
29
Smiles
c1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
6.16838
Chi V 0
13.0864
Chi V 1
7.78406
Chi V 2
5.584
C Count
17
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
7.70511
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
83.96
Chi 3 Ch
0
Dipole X
6.26128
Dipole Y
-2.67793
Dipole Z
0.02017
Iac Mean
1.28628
Is Chiral
0
Tcm Name
生姜
Admet Bbb
-0.181
Chi V 3 C
0.49952
Chi V 3 P
3.69542
Es Sum D O
0
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
1
Hbd Count
3
Iac Total
63.028
Jurs Rasa
0.74127
Jurs Rncg
0.20165
Jurs Rncs
7.56237
Jurs Rpcg
0.28944
Jurs Rpcs
1.95745
Jurs Rpsa
0.25872
Jurs Sasa
542.503
Jurs Tasa
402.141
Jurs Tpsa
140.361
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
88.7999
Shadow Xz
63.651
Shadow Yz
25.9659
Shadow Nu
3.66118
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/(3S,5S)-[6]-gingerdiol.mol2
Chi V 3 Ch
0
Dipole Mag
6.80994
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
29.353
Es Sum Ss O
5.059
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1098
Kappa 2 Am
9.89911
Kappa 3 Am
7.04539
Num Chains
5
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
5.196
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.568
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
3.646
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-361.358
Jurs Dpsa 3
70.8312
Jurs Fnsa 1
0.83304
Jurs Fnsa 2
-1.62335
Jurs Fnsa 3
-0.12155
Jurs Fpsa 1
0.16695
Jurs Fpsa 2
0.06043
Jurs Fpsa 3
0.00901
Jurs Pnsa 1
451.93
Jurs Pnsa 2
-880.67
Jurs Pnsa 3
-65.9398
Jurs Ppsa 1
90.5723
Jurs Ppsa 3
4.89145
Jurs Wnsa 1
245.173
Jurs Wnsa 2
-477.766
Jurs Wnsa 3
-35.7725
Jurs Wpsa 1
49.1357
Jurs Wpsa 3
2.65362
Num Pi Bonds
0
Tcm Name En
Zingiber officinale
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
71.376
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.757
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.915
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
3.566
Admet Ext Ppb
0.831554
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
4.02841
Shadow Xyfrac
0.59079
Shadow Xzfrac
0.61224
Shadow Yzfrac
0.63247
Strain Energy
16.52
Es Count Ss Ch2
7
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
296.199
Molecular Sasa
546.44
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5097
Shadow Ylength
7.70421
Shadow Zlength
5.32879
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Molecular Savol
469.395
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.892309
Admet Solubility
-2.336
Minimized Energy
-2.96
Molecular Weight
296.200
Molecular Volume
261.7
Molecular Weight
296.402
Num Macro Chains
0
Molecular Formula
C17H28O4
Molecular Formula
C17H28O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
129.187
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.055
Admet Ext Hepatotoxic
-9.25854
Admet Unknown Alog P98
0
Molecular Surface Area
338.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
11.5461
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4616
Admet Ext Ppb Applicability#Mdpvalue
0.229937
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
10.1706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.061365
Quantitative Estimate Of Drug Likeness（Qed）
0.580