Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29053
- Core Entity Id
- 35478
- Source Entity Count
- 1
- Preferred Name
- Paniculide a
- Name En
- Pubchem Id
- 11821485
- Smiles Canonical
- CC(=CCCC1=C2C(CC3(C(C2O)O3)C)OC1=O)C
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- TVGBYMMWMJGHSY-GZCFXPHUSA-N
- Inchi
- InChI=1S/C15H20O4/c1-8(2)5-4-6-9-11-10(18-14(9)17)7-15(3)13(19-15)12(11)16/h5,10,12-13,16H,4,6-7H2,1-3H3/t10-,12-,13-,15+/m0/s1
- Isomeric Smiles
- CC(=CCCC1=C2[C@H](C[C@@]3([C@H]([C@H]2O)O3)C)OC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8769
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4800
- Polar Surface Area
- 59.0600
- Molecular Volume
- 225.6900
- Alogp
- 1.9050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paniculide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paniculide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paniculide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paniculide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
paniculide a
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
Aliases
Additional names normalized into the restored final schema.
穿心莲CHUAN XIN LIANCommon Andrographis
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038769
Npass
NPC213867
Tcmid
16597
Sym Map
SMIT17101
Pub Chem
11821485
Tcmbank
TCMBANKIN000611TCMBANKIN051446
Etcm Ingredient
Paniculide A
Itcmdb Generated
ITX-INGREDIENT-242B581E7190ITX-INGREDIENT-6E313D339CA2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74741
Jx
1.76184
Jy
1.8438
Bic
0.81732
Cic
0.50051
Phi
2.92602
Sic
0.88217
Log D
1.905
Sc 0
19
Sc 1
21
Sc 2
33
Type
Other ingredients
Alog P
1.905
Chi 0
13.7841
Chi 1
8.92133
Chi 2
9.0669
In Ch I
InChI=1S/C15H20O4/c1-8(2)5-4-6-9-11-10(18-14(9)17)7-15(3)13(19-15)12(11)16/h5,10,12-13,16H,4,6-7H2,1-3H3/t10-,12-,13-,15+/m0/s1
Mol Wt
264.321
Pmi X
83.5369
Energy
83.04
Sc 3 C
11
Sc 3 P
43
Smiles
CC(=CCCC1=C2C(CC3(C(C2O)O3)C)OC1=O)C
Zagreb
108
Chi 3 C
2.17069
Chi 3 P
6.95053
Chi V 0
11.6027
Chi V 1
6.85361
Chi V 2
6.14807
Kappa 1
13.9592
Kappa 2
4.77685
Kappa 3
2.49215
Mol Log P
1.8769
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
70.753
Chi 3 Ch
0.20412
Dipole X
3.08031
Dipole Y
5.22558
Dipole Z
-2.63187
Iac Mean
1.36125
In Ch Ikey
TVGBYMMWMJGHSY-GZCFXPHUSA-N
Is Chiral
0
Suppress
0
Tcm Name
穿心莲
Admet Bbb
-0.451
Chi V 3 C
1.27762
Chi V 3 P
4.15704
Es Sum D O
11.935
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.7409
Jurs Rncg
0.2337
Jurs Rncs
7.91277
Jurs Rpcg
0.38817
Jurs Rpcs
3.65643
Jurs Rpsa
0.25909
Jurs Sasa
448.236
Jurs Tasa
332.099
Jurs Tpsa
116.137
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
73.1834
Shadow Xz
49.0723
Shadow Yz
25.6522
Shadow Nu
3.23978
Tcm Name2
CHUAN XIN LIAN
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6619.mol2
Reference
2
Chi V 3 Ch
0.11785
Dipole Mag
6.61224
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
10.32
Es Sum Ss O
10.947
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0336
Kappa 2 Am
4.26548
Kappa 3 Am
2.17777
Num Hdonors
1
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.098
Es Sum Dss C
2.404
Es Sum S Ch3
6.033
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-253.082
Jurs Dpsa 3
54.0472
Jurs Fnsa 1
0.7823
Jurs Fnsa 2
-1.29135
Jurs Fnsa 3
-0.10046
Jurs Fpsa 1
0.21769
Jurs Fpsa 2
0.16224
Jurs Fpsa 3
0.02012
Jurs Pnsa 1
350.659
Jurs Pnsa 2
-578.826
Jurs Pnsa 3
-45.0259
Jurs Ppsa 1
97.5766
Jurs Ppsa 3
9.02124
Jurs Wnsa 1
157.178
Jurs Wnsa 2
-259.451
Jurs Wnsa 3
-20.1822
Jurs Wpsa 1
43.7373
Jurs Wpsa 3
4.04364
Num Pi Bonds
0
Tcm Name En
Common Andrographis
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.107
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.129
Es Sum Sss Nh
0
Es Sum Ssss C
-0.303
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.905
Admet Ext Ppb
0.196408
Drug Likeness
0.48
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
Es Count S Ch3
3
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.27127
Shadow Xyfrac
0.63919
Shadow Xzfrac
0.69956
Shadow Yzfrac
0.72587
Strain Energy
11.91
Es Count Ss Ch2
3
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
264.136
Molecular Sasa
430.497
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0752
Shadow Ylength
7.59477
Shadow Zlength
4.65315
Admet Bbb Level
2
Isomeric Smiles
CC(=CCCC1=C2[C@H](C[C@@]3([C@H]([C@H]2O)O3)C)OC1=O)C
Molecular Savol
372.046
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.67721
Admet Solubility
-2.918
Canonical Smiles
CC(=CCCC1=C2C(CC3(C(C2O)O3)C)OC1=O)C
Minimized Energy
71.13
Molecular Weight
264.140
Molecular Volume
225.69
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.222
Admet Ext Hepatotoxic
-5.1848
Admet Unknown Alog P98
0
Molecular Surface Area
274.96
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
4
Molecular Polar Surface Area
59.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
12.2945
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1119
Admet Ext Ppb Applicability#Mdpvalue
0.046651
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
11.3393
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01794
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001993
Quantitative Estimate Of Drug Likeness（Qed）
0.650