Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55663
- Core Entity Id
- 98674
- Source Entity Count
- 1
- Preferred Name
- parmatic acid
- Name En
- Pubchem Id
- 985
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)O
- Molecular Formula
- C18H12O10
- Molecular Weight
- 388.2820
- Inchikey
- IPCSVZSSVZVIGE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.4180
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 159.8200
- Molecular Volume
- 274.0500
- Alogp
- 1.4180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parmatic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Parmatic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
石花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Parmelia Lichen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
palmitic acid;hexadecanoic acid;n-hexadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
莪朮;佛手;香橼;浮萍;白扁豆;柿蒂;芦根;前胡;香附;白茅根;乳香;连翘;当归;蒲公英;海藻;茵陈;牛膝;川芎;威灵仙;鱼腥草;海金沙;沙菀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
广西莪朮Curcuma kwangsiensis;Citrus medica L;Peucedanum praeruptorum;Taraxacum mongolicum;Artemisia capillaries;Sargassum fusiforme;Clematis chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curcuma;FO SHOU;XIANG YUAN;Spirodela polyrrhiza;Dolichos lablab;SHI DI;Phragmites communis Trin;QIAN HU;XIANH FU;BAI MAO GEN;RU XIANG;Forsythia suspense;Angelica sinensis;Dandelion;Sargassum fusiforme;Virgate wormwood herb;Achyranthes bidentata;CHUAN XIONG;Chinese Clematis Root;Houttuynia cordata;Lygodium japonicum;SHA WAN ZI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33);5.理气药(22-22);1.解表药(28-28);13.补虚药(60-62);2.清热药(64-64);9.化痰止咳平喘药(34-34);7.止血药(25-26);2.清热药(64-64);13.补虚药(60-62);4.利水渗湿药(27-27);15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal;qi-regulating medicinal;exterior-releasing medicinal;tonifying and replenishing medicinal;heat-clearing medicinal;cough-suppressing and panting-calming medicinal;hemostatic medicinal;tonifying and replenishing medicinal;dampness-resolving medicinal;wind-dampness dispelling medicinal;dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.破血消症药(6-6);2.发散风热药(12-12);1.补气药(15-15);1.清热泻火药(13-13);2.清化热痰药(15-15);1.凉血止血药(8-9);1.活血止痛药(7-7);3.补血药 (6-7);3.清热解毒药(30-30);3.利水退黄药(5-5);2.活血调经药(11-11);1.祛风湿散寒药(13-13);3.清热解毒药(30-30);2.利水通淋药(11-11);2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-breaking mass-eliminating medicinal;wind-heat dispersing;qi-tonifying medicinal;heat-clearing and fire-purging medicinal;clearing and heat-phlegm resolving medicinal;blood-cooling hemostatic medicinal;blood-activating analgesic medicinal;heat-clearing and detoxicating medicinal;blood-tonifying medicinal;clearing and heat-phlegm resolving medicinal;water-draining and anti-icteric medicinal;blood-activating menstruationregulating medicinal;wind-dampness dispelling and cold dispersing medicinal;water-draining and strangury-relieving medicinal;yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石花SHI HUAParmelia Lichenpalmitic acid;hexadecanoic acid;n-hexadecanoic acid莪朮;佛手;香橼;浮萍;白扁豆;柿蒂;芦根;前胡;香附;白茅根;乳香;连翘;当归;蒲公英;海藻;茵陈;牛膝;川芎;威灵仙;鱼腥草;海金沙;沙菀子广西莪朮Curcuma kwangsiensis;Citrus medica L;Peucedanum praeruptorum;Taraxacum mongolicum;Artemisia capillaries;Sargassum fusiforme;Clematis chinensisCurcuma;FO SHOU;XIANG YUAN;Spirodela polyrrhiza;Dolichos lablab;SHI DI;Phragmites communis Trin;QIAN HU;XIANH FU;BAI MAO GEN;RU XIANG;Forsythia suspense;Angelica sinensis;Dandelion;Sargassum fusiforme;Virgate wormwood herb;Achyranthes bidentata;CHUAN XIONG;Chinese Clematis Root;Houttuynia cordata;Lygodium japonicum;SHA WAN ZI8.活血化瘀药(33-33);5.理气药(22-22);1.解表药(28-28);13.补虚药(60-62);2.清热药(64-64);9.化痰止咳平喘药(34-34);7.止血药(25-26);2.清热药(64-64);13.补虚药(60-62);4.利水渗湿药(27-27);15.祛风湿药(23-26)blood-activating and stasis-resolving medicinal;qi-regulating medicinal;exterior-releasing medicinal;tonifying and replenishing medicinal;heat-clearing medicinal;cough-suppressing and panting-calming medicinal;hemostatic medicinal;tonifying and replenishing medicinal;dampness-resolving medicinal;wind-dampness dispelling medicinal;dampness-resolving medicinal4.破血消症药(6-6);2.发散风热药(12-12);1.补气药(15-15);1.清热泻火药(13-13);2.清化热痰药(15-15);1.凉血止血药(8-9);1.活血止痛药(7-7);3.补血药 (6-7);3.清热解毒药(30-30);3.利水退黄药(5-5);2.活血调经药(11-11);1.祛风湿散寒药(13-13);3.清热解毒药(30-30);2.利水通淋药(11-11);2.补阳药(22-23)blood-breaking mass-eliminating medicinal;wind-heat dispersing;qi-tonifying medicinal;heat-clearing and fire-purging medicinal;clearing and heat-phlegm resolving medicinal;blood-cooling hemostatic medicinal;blood-activating analgesic medicinal;heat-clearing and detoxicating medicinal;blood-tonifying medicinal;clearing and heat-phlegm resolving medicinal;water-draining and anti-icteric medicinal;blood-activating menstruationregulating medicinal;wind-dampness dispelling and cold dispersing medicinal;water-draining and strangury-relieving medicinal;yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038871
Tcmbank
TCMBANKIN053880TCMBANKIN061062TCMBANKIN050632
Etcm Ingredient
Parmatic acid
Itcmdb Generated
ITX-INGREDIENT-7888D2D57D87ITX-INGREDIENT-C47C7DFEA362ITX-INGREDIENT-48DC84A51C1D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92325
Jx
2.0115
Jy
2.14692
Bic
0.73718
Cic
0.8841
Phi
4.20855
Sic
0.81609
Log D
1.239
Sc 0
28
Sc 1
31
Sc 2
48
Alog P
1.418
Chi 0
20.3255
Chi 1
13.2941
Chi 2
12.5562
Pmi X
290.809
Energy
94.16
Sc 3 C
14
Sc 3 P
72
Smiles
CCCCCCCCCCCCCCCC(=O)Oc1([H])c(C([H])([H])[H])c(C(=O)Oc(c(C([H])([H])O[H])c(O[H])c(C(=O)O[C@]2([H])O[H])c23)c3O4)c4c(C([H])=O)c1O[H]
Zagreb
158
37 Flag
37
Chi 3 C
2.3847
Chi 3 P
11.3429
Chi V 0
14.1775
Chi V 1
7.93016
Chi V 2
6.12968
C Count
16
Kappa 1
21.2404
Kappa 2
7.92187
Kappa 3
3.26003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
90.494
Chi 3 Ch
0
Dipole X
-1.34254
Dipole Y
0.55606
Dipole Z
1.61539
Iac Mean
1.53949
Is Chiral
0
Tcm Name
石花
Admet Bbb
1.219
Chi V 3 C
0.91164
Chi V 3 P
4.56085
Es Sum D O
36.133
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
6
Hbd Count
3
Iac Total
61.5796
Jurs Rasa
0.39979
Jurs Rncg
0.12064
Jurs Rncs
4.88624
Jurs Rpcg
0.15813
Jurs Rpcs
1.5277
Jurs Rpsa
0.6002
Jurs Sasa
511.689
Jurs Tasa
204.573
Jurs Tpsa
307.117
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
100.4
Shadow Xz
41.099
Shadow Yz
30.6997
Shadow Nu
3.06818
Tcm Name2
SHI HUA
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/6639.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.17281
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
40.083
Es Sum Ss O
15.593
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5295
Kappa 2 Am
6.35958
Kappa 3 Am
2.4876
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
1
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
1.166
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.921
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.261
Es Sum Dss C
-2.081
Es Sum S Ch3
1.462
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-229.587
Jurs Dpsa 3
114.233
Jurs Fnsa 1
0.72434
Jurs Fnsa 2
-2.35027
Jurs Fnsa 3
-0.18644
Jurs Fpsa 1
0.27565
Jurs Fpsa 2
0.52445
Jurs Fpsa 3
0.03681
Jurs Pnsa 1
370.638
Jurs Pnsa 2
-1202.61
Jurs Pnsa 3
-95.3956
Jurs Ppsa 1
141.051
Jurs Ppsa 3
18.8369
Jurs Wnsa 1
189.652
Jurs Wnsa 2
-615.36
Jurs Wnsa 3
-48.8129
Jurs Wpsa 1
72.1744
Jurs Wpsa 3
9.63862
Num Pi Bonds
0
Tcm Name En
Parmelia Lichen
Level1 Name
8.活血化瘀药(33-33);5.理气药(22-22);1.解表药(28-28);13.补虚药(60-62);2.清热药(64-64);9.化痰止咳平喘药(34-34);7.止血药(25-26);2.清热药(64-64);13.补虚药(60-62);4.利水渗湿药(27-27);15.祛风湿药(23-26)
Level2 Name
4.破血消症药(6-6);2.发散风热药(12-12);1.补气药(15-15);1.清热泻火药(13-13);2.清化热痰药(15-15);1.凉血止血药(8-9);1.活血止痛药(7-7);3.补血药 (6-7);3.清热解毒药(30-30);3.利水退黄药(5-5);2.活血调经药(11-11);1.祛风湿散寒药(13-13);3.清热解毒药(30-30);2.利水通淋药(11-11);2.补阳药(22-23)
Admet Psa 2 D
161.954
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.845
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.854
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
4
Admet Alog P98
1.418
Admet Ext Ppb
-1.94727
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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
12
Num Ring Bonds
21
Organic Count
28
Rad Of Gyration
3.49602
Shadow Xyfrac
0.75582
Shadow Xzfrac
0.71099
Shadow Yzfrac
0.70909
Strain Energy
47.14
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
388.043
Molecular Sasa
528.551
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3176
Shadow Ylength
9.97445
Shadow Zlength
4.34053
Level1 Name En
blood-activating and stasis-resolving medicinal;qi-regulating medicinal;exterior-releasing medicinal;tonifying and replenishing medicinal;heat-clearing medicinal;cough-suppressing and panting-calming medicinal;hemostatic medicinal;tonifying and replenishing medicinal;dampness-resolving medicinal;wind-dampness dispelling medicinal;dampness-resolving medicinal
Level2 Name En
blood-breaking mass-eliminating medicinal;wind-heat dispersing;qi-tonifying medicinal;heat-clearing and fire-purging medicinal;clearing and heat-phlegm resolving medicinal;blood-cooling hemostatic medicinal;blood-activating analgesic medicinal;heat-clearing and detoxicating medicinal;blood-tonifying medicinal;clearing and heat-phlegm resolving medicinal;water-draining and anti-icteric medicinal;blood-activating menstruationregulating medicinal;wind-dampness dispelling and cold dispersing medicinal;water-draining and strangury-relieving medicinal;yang-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
475.842
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.11196
Admet Solubility
-3.964
Minimized Energy
47.02
Molecular Weight
388.040
Molecular Volume
274.05
Molecular Weight
388.282
Num Macro Chains
0
Molecular Formula
C18H12O10
Molecular Formula
C16H32O2C18H12O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
257.267
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.166
Admet Ext Hepatotoxic
-1.77381
Admet Unknown Alog P98
0
Molecular Surface Area
340.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
159.82
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
12.052
Fda Maximum Daily Dose (Fdamdd)
0.616
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.7214
Admet Ext Ppb Applicability#Mdpvalue
0.084203
Molecular Fractional Polar Surface Area
0.469
Admet Ext Hepatotoxic Applicability#Md
10.141
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.065736
Quantitative Estimate Of Drug Likeness（Qed）
0.249