Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47857
- Core Entity Id
- 90868
- Source Entity Count
- 1
- Preferred Name
- [1]-paradol
- Name En
- Pubchem Id
- 51352033
- Smiles Canonical
- CCC(=O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C12H16O3
- Molecular Weight
- 208.2540
- Inchikey
- MDOAFJBLZREPFB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O3/c1-3-10(13)6-4-9-5-7-11(14)12(8-9)15-2/h5,7-8,14H,3-4,6H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4590
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 174.2400
- Alogp
- 2.4590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[1]-paradol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[1]-paradol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
炮姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger
Role
TCM_name_en
Source
TCMBank
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
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026517
Etcm Ingredient
[1]-paradol
Itcmdb Generated
ITX-INGREDIENT-183120743F66ITX-INGREDIENT-AC49AAA877A8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.58326
Jy
2.68333
Bic
0.79416
Cic
0.53333
Phi
4.46205
Sic
0.86348
Log D
2.459
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
2.459
Chi 0
11.2591
Chi 1
7.16823
Chi 2
5.91545
Pmi X
54.413
Energy
14.11
Sc 3 C
4
Sc 3 P
22
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])C(C([H])([H])C([H])([H])[H])=O)c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
68
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
4.76009
Chi V 0
9.11708
Chi V 1
5.0459
Chi V 2
3.39842
C Count
12
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
4.16528
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
58.301
Chi 3 Ch
0
Dipole X
-1.89018
Dipole Y
-0.87549
Dipole Z
0.00059
Iac Mean
1.34856
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
-0.138
Chi V 3 C
0.34338
Chi V 3 P
2.33098
Es Sum D O
11.125
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
2
Hbd Count
1
Iac Total
41.8056
Jurs Rasa
0.7539
Jurs Rncg
0.28891
Jurs Rncs
13.6208
Jurs Rpcg
0.33589
Jurs Rpcs
2.51492
Jurs Rpsa
0.24609
Jurs Sasa
401.421
Jurs Tasa
302.632
Jurs Tpsa
98.7887
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
64.2561
Shadow Xz
37.7801
Shadow Yz
22.6545
Shadow Nu
3.96759
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/[1]-paradol.mol2
Chi V 3 Ch
0
Dipole Mag
2.08308
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
9.366
Es Sum Ss O
4.983
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8824
Kappa 2 Am
5.63275
Kappa 3 Am
3.45665
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
1
Es Count T N
0
Es Sum Aa Ch
5.156
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.589
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.251
Es Sum S Ch3
3.37
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-124.149
Jurs Dpsa 3
45.8519
Jurs Fnsa 1
0.65463
Jurs Fnsa 2
-0.81161
Jurs Fnsa 3
-0.10098
Jurs Fpsa 1
0.34536
Jurs Fpsa 2
0.13621
Jurs Fpsa 3
0.01324
Jurs Pnsa 1
262.785
Jurs Pnsa 2
-325.794
Jurs Pnsa 3
-40.5332
Jurs Ppsa 1
138.636
Jurs Ppsa 3
5.31866
Jurs Wnsa 1
105.487
Jurs Wnsa 2
-130.781
Jurs Wnsa 3
-16.2709
Jurs Wpsa 1
55.6514
Jurs Wpsa 3
2.13502
Num Pi Bonds
0
Tcm Name En
Roasted Ginger
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.822
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.459
Admet Ext Ppb
-1.50286
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
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.5014
Shadow Xyfrac
0.57492
Shadow Xzfrac
0.82352
Shadow Yzfrac
0.80423
Strain Energy
16.26
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
208.11
Molecular Sasa
412.681
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4914
Shadow Ylength
8.28406
Shadow Zlength
3.40038
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
2
Molecular Savol
359.786
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.81779
Admet Solubility
-2.415
Minimized Energy
-2.15
Molecular Weight
208.110
Molecular Volume
174.24
Molecular Weight
208.254
Num Macro Chains
0
Molecular Formula
C12H16O3
Molecular Formula
C12H16O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.643
Admet Ext Hepatotoxic
-6.58222
Admet Unknown Alog P98
0
Molecular Surface Area
237.14
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
9.42663
Fda Maximum Daily Dose (Fdamdd)
0.245
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6017
Admet Ext Ppb Applicability#Mdpvalue
0.982521
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
10.2234
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054171
Quantitative Estimate Of Drug Likeness（Qed）
0.807