ITCMDBv1
IngredientID 29237

P-coumaric

C9H8O3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29237
Core Entity Id
35684
Source Entity Count
1
Preferred Name
P-coumaric
Name En
Pubchem Id
637542
Smiles Canonical
O=C(O)/C=C/c1ccc(O)cc1
Molecular Formula
C9H8O3
Molecular Weight
164.1580
Inchikey
NGSWKAQJJWESNS-ZZXKWVIFSA-N
Inchi
InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.6850
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
57.5300
Molecular Volume
125.1900
Alogp
1.6850

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
P-Coumaric
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
P-Coumaric
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-coumaric
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-coumaric
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
p-coumaric
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
p-Coumaric
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
4-Hydroxycinnamic Acid _Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxycinnamic acid _qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-Hydroxy- Cinnamic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
p-hydroxy cinnamic acid.
Role
preferred
Source
TCMBank
Preferred
Yes
Name
夏枯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunella vulgaris
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Trans- P- Hydroxy Cinnamic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
trans-p-hydroxycinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活;蒲公英;杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Notopterygium incisum;Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii;Dandelion;Eucommia ulmoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
p-trans-coumaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);2.清热药(64-64);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;heat-clearing medicinal;tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16);3.清热解毒药(30-30);2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing;heat-clearing and detoxicating medicinal;yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
p-coumaric acid;trans-p-coumaric acid;p-hydroxycinnamic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮;大蓟;白茅根;水红花子;金荞麦;苎麻根;枸杞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae;DA JI II;BAI MAO GEN;Fructus Polygoni Orientalis ;Fagopyrum dibotrys;Radix Boehmeriae;Lycium barbarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22);7.止血药(25-26);8.活血化瘀药(33-33);2.清热药(64-64);13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal;hemostatic medicinal;blood-activating and stasis-resolving medicinal;heat-clearing medicinal;tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9);3.活血疗伤药(9-9);3.清热解毒药(30-30);4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal;blood-activating trauma-curing medicinal;heat-clearing and detoxicating medicinal;yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
trans-p-hydroxycinnamic acid;p-coumaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红景天;竹茹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rhodiola rosea;Phyllostachys nigra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62);9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal;cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15);2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal;clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

淫羊藿Epimedium sagittatumEpimedium Herb13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal4-Hydroxycinnamic Acid _QtP-Hydroxy- Cinnamic Acidp-hydroxy cinnamic acid.夏枯草Prunella vulgaris2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinalTrans- P- Hydroxy Cinnamic Acidtrans-p-hydroxycinnamic acid羌活;蒲公英;杜仲Notopterygium incisum;Taraxacum mongolicumRhizoma et Radix Notopterygii;Dandelion;Eucommia ulmoidesp-trans-coumaric acid1.解表药(28-28);2.清热药(64-64);13.补虚药(60-62)exterior-releasing medicinal;heat-clearing medicinal;tonifying and replenishing medicinal1.发散风寒药(16-16);3.清热解毒药(30-30);2.补阳药(22-23)wind-cold-dispersing;heat-clearing and detoxicating medicinal;yang-tonifying medicinalp-coumaric acid;trans-p-coumaric acid;p-hydroxycinnamic acid陈皮;大蓟;白茅根;水红花子;金荞麦;苎麻根;枸杞Pericarpium Citri Reticulatae;DA JI II;BAI MAO GEN;Fructus Polygoni Orientalis ;Fagopyrum dibotrys;Radix Boehmeriae;Lycium barbarum5.理气药(22-22);7.止血药(25-26);8.活血化瘀药(33-33);2.清热药(64-64);13.补虚药(60-62)qi-regulating medicinal;hemostatic medicinal;blood-activating and stasis-resolving medicinal;heat-clearing medicinal;tonifying and replenishing medicinal1.凉血止血药(8-9);3.活血疗伤药(9-9);3.清热解毒药(30-30);4.补阴药(17-17)blood-cooling hemostatic medicinal;blood-activating trauma-curing medicinal;heat-clearing and detoxicating medicinal;yin-tonifying medicinaltrans-p-hydroxycinnamic acid;p-coumaric acid红景天;竹茹Rhodiola rosea;Phyllostachys nigra13.补虚药(60-62);9.化痰止咳平喘药(34-34)tonifying and replenishing medicinal;cough-suppressing and panting-calming medicinal1.补气药(15-15);2.清化热痰药(15-15)qi-tonifying medicinal;clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
501-98-4
Herb
HBIN038994HBIN010528
Tcmid
3230234836
Tcmsp
MOL007791
Sym Map
SMIT25925SMIT09163SMIT25939SMIT26114SMIT27233
Tcmbank
TCMBANKIN041629TCMBANKIN005800TCMBANKIN036432TCMBANKIN050519TCMBANKIN050600TCMBANKIN051882
Itcmdb Generated
ITX-INGREDIENT-55DB24CA30C5ITX-INGREDIENT-4E2A44574B17ITX-INGREDIENT-A529D9BEAE14ITX-INGREDIENT-E7141A162E0FITX-INGREDIENT-85B5FD7F0EE5ITX-INGREDIENT-A70C0DBDD6BAITX-INGREDIENT-4558C058834EITX-INGREDIENT-08F6C218595E

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.58496
Jx
2.70682
Jy
2.79329
Bic
0.63241
Cic
1
Phi
2.73923
Sic
0.72105
Log D
0.231
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.685
Chi 0
8.97469
Chi 1
5.68154
Chi 2
5.09709
Pmi X
19.8867
Energy
14.48
Sc 3 C
3
Sc 3 P
15
Smiles
c1([H])c(\C([H])=C([H])\C(=O)O[H])c([H])c([H])c(O[H])c1[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
3.28769
Chi V 0
6.26677
Chi V 1
3.38338
Chi V 2
2.2631
C Count
9
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
4
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
44.829
Chi 3 Ch
0
Dipole X
1.48751
Dipole Y
-4.01296
Dipole Z
0.00011
Iac Mean
1.45771
Is Chiral
0
Suppress
0
Tcm Name
淫羊藿
Admet Bbb
-0.566
Chi V 3 C
0.22346
Chi V 3 P
1.31144
Es Sum D O
10.103
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
1
Iac Total
29.1544
Jurs Rasa
0.51189
Jurs Rncg
0.30259
Jurs Rncs
15.6921
Jurs Rpcg
0.77462
Jurs Rpcs
7.67083
Jurs Rpsa
0.4881
Jurs Sasa
329.805
Jurs Tasa
168.827
Jurs Tpsa
160.979
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
48.9748
Shadow Xz
32.5504
Shadow Yz
15.6025
Shadow Nu
3.47129
Tcm Name2
Epimedium sagittatum
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/淫羊藿/Epimedium sagittatum/structure/p-coumaric.mol2
Chi V 3 Ch
0
Dipole Mag
4.27978
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
17.186
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.64478
Kappa 2 Am
3.80239
Kappa 3 Am
3.00608
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.27
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.914
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.508
Es Sum Dss C
-0.984
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-257.831
Jurs Dpsa 3
57.7406
Jurs Fnsa 1
0.89088
Jurs Fnsa 2
-1.06263
Jurs Fnsa 3
-0.16436
Jurs Fpsa 1
0.10911
Jurs Fpsa 2
0.03982
Jurs Fpsa 3
0.01072
Jurs Pnsa 1
293.818
Jurs Pnsa 2
-350.459
Jurs Pnsa 3
-54.2037
Jurs Ppsa 1
35.9874
Jurs Ppsa 3
3.5369
Jurs Wnsa 1
96.9028
Jurs Wnsa 2
-115.583
Jurs Wnsa 3
-17.8767
Jurs Wpsa 1
11.8688
Jurs Wpsa 3
1.16649
Num Pi Bonds
0
Tcm Name En
Epimedium Herb
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
58.931
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
0
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
3
Num H Donors
2
Admet Alog P98
1.685
Admet Ext Ppb
-4.61743
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
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
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.42398
Shadow Xyfrac
0.68709
Shadow Xzfrac
0.81111
Shadow Yzfrac
0.75985
Strain Energy
15.65
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
164.047
Molecular Sasa
335.395
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8028
Shadow Ylength
6.03907
Shadow Zlength
3.4001
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
299.39
Molecule Weight
214.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.52183
Admet Solubility
-1.381
Minimized Energy
-1.17
Molecular Volume
125.19
Molecular Weight
164.158
Num Macro Chains
0
Molecular Formula
C9H8O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.045
Admet Ext Hepatotoxic
-6.77947
Admet Unknown Alog P98
0
Molecular Surface Area
169.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
11.1688
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.20032
Admet Ext Ppb Applicability#Mdpvalue
0.400007
Molecular Fractional Polar Surface Area
0.338
Admet Ext Hepatotoxic Applicability#Md
8.33386
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.319896
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.775741