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: 8Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16525
- Core Entity Id
- 21536
- Source Entity Count
- 1
- Preferred Name
- Dehyfroandrographolide
- Name En
- Pubchem Id
- 5708351
- Smiles Canonical
- C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4340
- Inchikey
- XMJAJFVLHDIEHF-CRBRZBHVSA-N
- Inchi
- InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5790
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 66.7500
- Molecular Volume
- 283.3100
- Alogp
- 2.5790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehyfroandrographolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehyfroandrographolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehyfroandrographolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehyfroandrographolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehyfroandrographolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIN LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Andrographis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14-deoxy-11,14-didehydroandrographolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Andrographis paniculata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
穿心莲CHUAN XIN LIANCommon Andrographis14-deoxy-11,14-didehydroandrographolideAndrographis paniculata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023100
Tcmid
25955
Sym Map
SMIT23437
Tcmbank
TCMBANKIN045590TCMBANKIN011944
Etcm Ingredient
14-deoxy-11,14-didehydroandrographolide
Itcmdb Generated
ITX-INGREDIENT-3A02027ED3DEITX-INGREDIENT-3C59A11D25D4ITX-INGREDIENT-409002AFB69B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93872
Jx
1.88734
Jy
1.93287
Bic
0.80269
Cic
0.64624
Phi
4.57885
Sic
0.85905
Log D
2.579
Sc 0
24
Sc 1
26
Sc 2
40
Type
Other ingredients
Alog P
2.579
Chi 0
17.5352
Chi 1
11.3254
Chi 2
10.7642
Pmi X
129.492
Energy
25.55
Sc 3 C
14
Sc 3 P
57
Smiles
[C@]1(C([H])([H])[H])(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(\C([H])=C([H])\C2=C([H])C([H])([H])OC2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]13[H]
Zagreb
132
37 Flag
37
Chi 3 C
2.44764
Chi 3 P
9.9279
Chi V 0
14.6248
Chi V 1
8.8477
Chi V 2
8.06844
C Count
20
Kappa 1
18.7811
Kappa 2
6.95749
Kappa 3
3.12834
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
94.685
Chi 3 Ch
0
Dipole X
-12.2071
Dipole Y
6.63903
Dipole Z
0.81258
Iac Mean
1.29573
Is Chiral
0
Suppress
0
Tcm Name
穿心莲
Admet Bbb
-0.431
Chi V 3 C
1.93155
Chi V 3 P
6.7765
Es Sum D O
11.653
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
2
Hbd Count
2
Iac Total
67.3784
Jurs Rasa
0.70145
Jurs Rncg
0.19755
Jurs Rncs
7.36606
Jurs Rpcg
0.53209
Jurs Rpcs
4.75509
Jurs Rpsa
0.29854
Jurs Sasa
505.117
Jurs Tasa
354.319
Jurs Tpsa
150.798
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
84.1312
Shadow Xz
60.2792
Shadow Yz
35.2223
Shadow Nu
2.45056
Tcm Name2
CHUAN XIN LIAN
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2040.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
13.9194
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
20.492
Es Sum Ss O
4.957
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5885
Kappa 2 Am
6.24798
Kappa 3 Am
2.74206
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.276
Es Sum Dds N
0
Es Sum Ds Ch
5.745
Es Sum Dss C
1.51
Es Sum S Ch3
4.253
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-319.142
Jurs Dpsa 3
69.9235
Jurs Fnsa 1
0.8159
Jurs Fnsa 2
-1.63419
Jurs Fnsa 3
-0.12299
Jurs Fpsa 1
0.18409
Jurs Fpsa 2
0.10126
Jurs Fpsa 3
0.01544
Jurs Pnsa 1
412.129
Jurs Pnsa 2
-825.452
Jurs Pnsa 3
-62.1243
Jurs Ppsa 1
92.9876
Jurs Ppsa 3
7.79928
Jurs Wnsa 1
208.173
Jurs Wnsa 2
-416.95
Jurs Wnsa 3
-31.38
Jurs Wpsa 1
46.9696
Jurs Wpsa 3
3.93954
Num Pi Bonds
0
Tcm Name En
Common Andrographis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.101
Es Sum Sss Nh
0
Es Sum Ssss C
-0.545
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.579
Admet Ext Ppb
-4.07279
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
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
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
16
Organic Count
24
Rad Of Gyration
2.95801
Shadow Xyfrac
0.67473
Shadow Xzfrac
0.6936
Shadow Yzfrac
0.69224
Strain Energy
8.84
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
332.199
Molecular Sasa
531.103
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5935
Shadow Ylength
8.54402
Shadow Zlength
5.95516
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Molecular Savol
458.593
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.30824
Admet Solubility
-3.335
Minimized Energy
16.71
Molecular Weight
332.200
Molecular Volume
283.31
Molecular Weight
332.434
Num Macro Chains
0
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.258
Admet Ext Hepatotoxic
-9.58511
Admet Unknown Alog P98
0
Molecular Surface Area
360.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
10.4417
Fda Maximum Daily Dose (Fdamdd)
0.959
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6751
Admet Ext Ppb Applicability#Mdpvalue
0.760424
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
9.62111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.039716
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.188742
Quantitative Estimate Of Drug Likeness（Qed）
0.737