Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51489
- Core Entity Id
- 94500
- Source Entity Count
- 1
- Preferred Name
- 姜黄
- Name En
- Pubchem Id
- 5324476
- Smiles Canonical
- COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)cc2)ccc1O
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3540
- Inchikey
- UEPVWRDHSPMIAZ-IZTHOABVSA-N
- Inchi
- InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5890
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 258.6200
- Alogp
- 3.5890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
JIANG HUANG1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN039348
Itcmdb Generated
ITX-INGREDIENT-6A554F6FCC7F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43327
Jx
1.96942
Jy
2.0377
Bic
0.66408
Cic
1.21058
Phi
6.56257
Sic
0.73931
Log D
2.982
Sc 0
25
Sc 1
26
Sc 2
34
Alog P
3.589
Chi 0
18.2338
Chi 1
11.9736
Chi 2
10.5513
Pmi X
89.2873
Energy
27.47
Sc 3 C
7
Sc 3 P
39
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(=O)\C([H])=C(\C([H])=C([H])\c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])/O[H])c([H])c([H])c1O[H]
Zagreb
120
37 Flag
37
Chi 3 C
1.67664
Chi 3 P
8.07104
Chi V 0
13.5863
Chi V 1
7.44543
Chi V 2
5.16105
C Count
20
Kappa 1
21.3018
Kappa 2
10.9827
Kappa 3
7.63708
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
98.952
Chi 3 Ch
0
Dipole X
-3.18186
Dipole Y
-2.22275
Dipole Z
0.00051
Iac Mean
1.40052
Is Chiral
0
Tcm Name
姜黄
Admet Bbb
-0.448
Chi V 3 C
0.53303
Chi V 3 P
3.2736
Es Sum D O
11.79
Es Sum T N
0
E Adj Equ
318.307
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
60.2225
Jurs Rasa
0.69067
Jurs Rncg
0.16528
Jurs Rncs
8.60699
Jurs Rpcg
0.30553
Jurs Rpcs
2.36144
Jurs Rpsa
0.30932
Jurs Sasa
585.392
Jurs Tasa
404.315
Jurs Tpsa
181.077
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
101.015
Shadow Xz
58.5709
Shadow Yz
20.4373
Shadow Nu
5.98323
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/姜黄/structure/Demethoxycurcumin.mol2
Reference
4643
Chi V 3 Ch
0
Dipole Mag
3.88133
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
28.516
Es Sum Ss O
4.998
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5078
Kappa 2 Am
8.86459
Kappa 3 Am
5.94659
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.101
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.941
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.952
Es Sum Dss C
-0.578
Es Sum S Ch3
1.443
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-335.171
Jurs Dpsa 3
80.3477
Jurs Fnsa 1
0.78627
Jurs Fnsa 2
-1.71695
Jurs Fnsa 3
-0.12532
Jurs Fpsa 1
0.21372
Jurs Fpsa 2
0.12644
Jurs Fpsa 3
0.01193
Jurs Pnsa 1
460.281
Jurs Pnsa 2
-1005.08
Jurs Pnsa 3
-73.3606
Jurs Ppsa 1
125.111
Jurs Ppsa 3
6.98712
Jurs Wnsa 1
269.445
Jurs Wnsa 2
-588.368
Jurs Wnsa 3
-42.9447
Jurs Wpsa 1
73.2387
Jurs Wpsa 3
4.0902
Num Pi Bonds
0
Tcm Name En
JIANG HUANG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
88.677
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
0
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
5
Num H Donors
3
Admet Alog P98
3.589
Admet Ext Ppb
-1.94416
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
5
Es Count Dss C
2
Es Count S Ch3
1
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
18
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
5.67884
Shadow Xyfrac
0.64957
Shadow Xzfrac
0.8464
Shadow Yzfrac
0.78632
Strain Energy
30.48
Es Count Ss Ch2
0
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
338.115
Molecular Sasa
563.781
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.3479
Shadow Ylength
7.64252
Shadow Zlength
3.40082
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Molecular Savol
502.103
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.70997
Admet Solubility
-3.251
Minimized Energy
-3.01
Molecular Volume
258.62
Molecular Weight
338.354
Num Macro Chains
0
Molecular Formula
C20H18O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.138
Admet Ext Hepatotoxic
-7.94009
Admet Unknown Alog P98
0
Molecular Surface Area
350.75
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
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.276
Admet Ext Ppb Applicability#Md
12.4123
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1266
Admet Ext Ppb Applicability#Mdpvalue
0.034131
Molecular Fractional Polar Surface Area
0.248
Admet Ext Hepatotoxic Applicability#Md
9.95589
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002239
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.098913