Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43407
- Core Entity Id
- 86418
- Source Entity Count
- 1
- Preferred Name
- 19-norandrographolides A
- Name En
- Pubchem Id
- 162951447
- Smiles Canonical
- C=C1CC[C@@H]2[C@@H](C)C(=O)CC[C@@]2(C)[C@@H]1C/C=C1/CCOC1=O
- Molecular Formula
- C19H26O3
- Molecular Weight
- 302.4080
- Inchikey
- CWFQQKKWAZIQRH-PVSLWFIESA-N
- Inchi
- InChI=1S/C19H26O3/c1-12-4-6-16-13(2)17(20)8-10-19(16,3)15(12)7-5-14-9-11-22-18(14)21/h5,13,15-16H,1,4,6-11H2,2-3H3/b14-5-/t13-,15-,16-,19+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.6630
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 43.3700
- Molecular Volume
- 264.4500
- Alogp
- 3.6630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19-norandrographolides A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19-norandrographolides A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
穿心莲
Role
TCM_name
Source
TCMBank
Preferred
No
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Andrographis 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.
Tcmbank
TCMBANKIN011425
Etcm Ingredient
19-norandrographolides A
Itcmdb Generated
ITX-INGREDIENT-8D7B691EF363ITX-INGREDIENT-F05100E0EA2B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.62467
Jx
1.80098
Jy
1.83921
Bic
0.75398
Cic
0.83475
Phi
4.10701
Sic
0.81281
Log D
3.663
Sc 0
22
Sc 1
24
Sc 2
36
Alog P
3.663
Chi 0
15.9054
Chi 1
10.4314
Chi 2
9.89412
Pmi X
126.227
Energy
26.27
Sc 3 C
11
Sc 3 P
50
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])\C([H])=C(\C([H])([H])C([H])([H])O2)/C2=O)C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3([H])[C@@]([H])(C([H])([H])[H])C1=O
Zagreb
120
37 Flag
37
Chi 3 C
1.99469
Chi 3 P
8.87219
Chi V 0
13.691
Chi V 1
8.49761
Chi V 2
7.46779
C Count
19
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.03999
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
86.624
Chi 3 Ch
0
Dipole X
1.90626
Dipole Y
-5.36269
Dipole Z
0.60339
Iac Mean
1.25835
Is Chiral
0
Tcm Name
穿心莲
Admet Bbb
0.289
Chi V 3 C
1.45074
Chi V 3 P
6.40055
Es Sum D O
23.722
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
3
Hbd Count
0
Iac Total
60.4012
Jurs Rasa
0.76811
Jurs Rncg
0.21711
Jurs Rncs
5.21102
Jurs Rpcg
0.53908
Jurs Rpcs
4.81752
Jurs Rpsa
0.23188
Jurs Sasa
485.812
Jurs Tasa
373.158
Jurs Tpsa
112.654
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.2451
Shadow Xz
54.932
Shadow Yz
35.158
Shadow Nu
2.40567
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/穿心莲/structure/19-norandrographolides A.mol2
Chi V 3 Ch
0
Dipole Mag
5.72331
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
5.02
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6672
Kappa 2 Am
5.76711
Kappa 3 Am
2.63535
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
4.309
Es Sum Dds N
0
Es Sum Ds Ch
2.069
Es Sum Dss C
2.378
Es Sum S Ch3
4.433
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-201.777
Jurs Dpsa 3
50.3014
Jurs Fnsa 1
0.70766
Jurs Fnsa 2
-1.01702
Jurs Fnsa 3
-0.09004
Jurs Fpsa 1
0.29233
Jurs Fpsa 2
0.15634
Jurs Fpsa 3
0.0135
Jurs Pnsa 1
343.795
Jurs Pnsa 2
-494.076
Jurs Pnsa 3
-43.7398
Jurs Ppsa 1
142.017
Jurs Ppsa 3
6.5616
Jurs Wnsa 1
167.019
Jurs Wnsa 2
-240.028
Jurs Wnsa 3
-21.2493
Jurs Wpsa 1
68.9938
Jurs Wpsa 3
3.1877
Num Pi Bonds
0
Tcm Name En
Andrographis paniculata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
43.531
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
5.841
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.999
Es Sum Sss Nh
0
Es Sum Ssss C
0.141
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.663
Admet Ext Ppb
2.53371
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
1
Es Count Dss C
4
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
26
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
2.87469
Shadow Xyfrac
0.64803
Shadow Xzfrac
0.61987
Shadow Yzfrac
0.66642
Strain Energy
7.87
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
302.188
Molecular Sasa
505.169
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6008
Shadow Ylength
8.69228
Shadow Zlength
6.06933
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Molecular Savol
435.413
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
2.97715
Admet Solubility
-5.116
Minimized Energy
18.4
Molecular Weight
302.190
Molecular Volume
264.45
Molecular Weight
302.408
Num Macro Chains
0
Molecular Formula
C19H26O3
Molecular Formula
C19H26O3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.403
Admet Ext Hepatotoxic
-8.23684
Admet Unknown Alog P98
0
Molecular Surface Area
323.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
10.671
Fda Maximum Daily Dose (Fdamdd)
0.139
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4592
Admet Ext Ppb Applicability#Mdpvalue
0.655774
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
13.333
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009104
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.577