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
Trial: 9Herb: 7Ingredient: 1Meta-analysis: 2Target: 11Links: 31
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31091
- Core Entity Id
- 37743
- Source Entity Count
- 1
- Preferred Name
- Punicic acid
- Name En
- Pubchem Id
- 5281126
- Smiles Canonical
- C(=O)(C(Cl)(Cl)Cl)O
- Molecular Formula
- C18H30O2
- Molecular Weight
- 278.4360
- Inchikey
- CUXYLFPMQMFGPL-BGDVVUGTSA-N
- Inchi
- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-
- Isomeric Smiles
- CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O
- Cas Id
- 544-72-9
- Ob Score
- 44.9020
- Mol Logp
- 5.6605
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3480
- Polar Surface Area
- 37.2900
- Molecular Volume
- 260.6700
- Alogp
- 5.9710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichosanic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Punicic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Punicic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Punicic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichosanic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trichosanic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trichosanic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trichosanic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
punicic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
punicic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
trichosanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
王瓜子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trichosanthes kirilowii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WANG GUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Snakegourd Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trichosanthes kirilowii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
18:3Delta9Z,11E,13Z
Role
alias
Source
TCMBank
Preferred
No
Name
544-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
544-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
9(Z),11(E),13(Z)-OCTADECATRIENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
9(Z),11(E),13(Z)-OCTADECATRIENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-cis,11-trans,13-cis-octadecatrienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-cis,11-trans,13-cis-octadecatrienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9c, 11t, 13c-CLNA
Role
alias
Source
TCMBank
Preferred
No
Name
9c, 11t, 13c-octadecatrienoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9cis, 11trans, 13cis-conjugated linolenic acid
Role
alias
Source
TCMBank
Preferred
No
Name
C18:3, omega-5
Role
alias
Source
TCMBank
Preferred
No
Name
Punicic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Punicic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Punicic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
TCA
Role
alias
Source
TCMBank
Preferred
No
Name
Trichosanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trichosanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichosanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trichosanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VFQ03H211O
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VFQ03H211O
Role
alias
Source
HERB_v2
Preferred
No
Name
VFQ03H211O
Role
alias
Source
itcmdb_public
Preferred
No
Name
VFQ03H211O
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-9,trans-11,cis-13-Octadecatrienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-9,trans-11,cis-13-Octadecatrienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
trichosanicacid
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trichosanic Acid王瓜子瓜蒌Trichosanthes kirilowiiWANG GUA ZIJapanese Snakegourd Seed(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid18:3Delta9Z,11E,13Z544-72-99(Z),11(E),13(Z)-OCTADECATRIENOIC ACID9-cis,11-trans,13-cis-octadecatrienoic acid9c, 11t, 13c-CLNA9c, 11t, 13c-octadecatrienoic acid9cis, 11trans, 13cis-conjugated linolenic acidC18:3, omega-5TCATrichosanoic acidUNII-VFQ03H211OVFQ03H211Ocis-9,trans-11,cis-13-Octadecatrienoic acidtrichosanicacid9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
544-72-9
Herb
HBIN041297HBIN046944
Npass
NPC184171
Tcmid
215603209938182
Tcmsp
MOL007181
Sym Map
SMIT08666SMIT27271
Tcm Id
17151171522413424135241362413724138
Pub Chem
52811266421
Tcmbank
TCMBANKIN021156TCMBANKIN030979TCMBANKIN054748
Etcm Ingredient
Trichosanic acidTrichosanicacidpunicic acid
Itcmdb Generated
ITX-INGREDIENT-30175AA477C1ITX-INGREDIENT-8A46CA3516ACITX-INGREDIENT-ADF78BE1CA58ITX-INGREDIENT-B6175A1DFF51ITX-INGREDIENT-C59F557C8B7FITX-INGREDIENT-CCEA65AA1A1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.94643
Jx
3.25628
Jy
3.29714
Bic
0.65135
Cic
1.37548
Phi
14.9914
Sic
0.68174
Log D
4.522
Sc 0
20
Sc 1
19
Sc 2
19
Type
Other ingredients
Alog P
5.971
Chi 0
14.8911
Chi 1
9.77005
Chi 2
7.13226
In Ch I
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-
Mol Wt
278.4359999999999
Pmi X
21.057958.8629
Cas Id
544-72-9
Energy
-0.35-0.45
Sc 3 C
1
Sc 3 P
17
Smiles
C(=O)(C(Cl)(Cl)Cl)OC(=O)(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])=C([H])/C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])\C(=C([H])\C([H])=C([H])/C(=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(O[H])=O)[H])[H]
Zagreb
76
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
4.38502
Chi V 0
12.8906
Chi V 1
7.97155
Chi V 2
5.08361
C Count
18
Kappa 1
20
Kappa 2
17.0526
Kappa 3
19.0588
Mol Log P
5.660500000000005
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
89.635
Chi 3 Ch
0
Dipole X
-14.565914.3885
Dipole Y
-4.705386.15572
Dipole Z
-0.0008-0.00128
Iac Mean
1.15854
In Ch Ikey
CUXYLFPMQMFGPL-BGDVVUGTSA-N
Is Chiral
0
Ob Score
44.90244.90244608
Suppress
0
Tcm Name
王瓜子瓜蒌
Admet Bbb
1.088
Chi V 3 C
0.06454
Chi V 3 P
3.09127
Es Sum D O
10.312
Es Sum T N
0
E Adj Equ
175.251
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
57.9274
Jurs Rasa
0.814860.81752
Jurs Rncg
0.2184
Jurs Rncs
11.794311.8411
Jurs Rpcg
0.88513
Jurs Rpcs
8.123768.97889
Jurs Rpsa
0.182470.18513
Jurs Sasa
577.98582.301
Jurs Tasa
470.976476.048
Jurs Tpsa
106.252107.004
Num Atoms
20
Num Bonds
19
Num Rings
0
Shadow Xy
92.706693.1546
Shadow Xz
69.57371.3698
Shadow Yz
14.467718.032
Shadow Nu
7.046647.22258
Tcm Name2
Trichosanthes kirilowiiWANG GUA ZI
V Adj Equ
181.177
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8512.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes kirilowii/3D/punicic acid.mol2
Reference
2, 660, 5501
Chi V 3 Ch
0
Dipole Mag
15.30715.65
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
8.496
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.85
Kappa 2 Am
15.906
Kappa 3 Am
17.9131
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
12.794
Es Sum Dss C
-0.678
Es Sum S Ch3
2.206
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-499.243-504.529
Jurs Dpsa 3
58.751659.0269
Jurs Fnsa 1
0.931880.93322
Jurs Fnsa 2
-1.41553-1.41756
Jurs Fnsa 3
-0.09512-0.09591
Jurs Fpsa 1
0.066770.06811
Jurs Fpsa 2
0.019470.01986
Jurs Fpsa 3
0.005770.00622
Jurs Pnsa 1
538.612543.415
Jurs Pnsa 2
-818.147-825.444
Jurs Pnsa 3
-55.3869-55.429
Jurs Ppsa 1
38.885739.3688
Jurs Ppsa 3
3.364713.59794
Jurs Wnsa 1
311.307316.431
Jurs Wnsa 2
-472.873-480.656
Jurs Wnsa 3
-32.0369-32.2518
Jurs Wpsa 1
22.643222.7544
Jurs Wpsa 3
1.959272.07954
Num Pi Bonds
0
Tcm Name En
Japanese Snakegourd SeedTrichosanthes kirilowii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.532
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
2
Num H Donors
1
Admet Alog P98
5.971
Admet Ext Ppb
4.23182
Drug Likeness
0.348
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
6
Es Count Dss C
1
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
0
Organic Count
20
Rad Of Gyration
4.245.24769
Shadow Xyfrac
0.574990.67595
Shadow Xzfrac
0.853650.8537
Shadow Yzfrac
0.76190.78431
Strain Energy
1.611.66
Es Count Ss Ch2
10
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
278.225
Molecular Sasa
580.634
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.963924.5732
Shadow Ylength
5.581226.76049
Shadow Zlength
3.400753.40226
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O
Molecular Savol
500.595
Molecule Weight
278.48
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.53094
Admet Solubility
-4.41
Canonical Smiles
CCCCC=CC=CC=CCCCCCCCC(=O)O
Herb Alias Names
Trichosanic acid544-72-9Trichosanoic acid(9Z,11E,13Z)-octadeca-9,11,13-trienoic acid9-cis,11-trans,13-cis-octadecatrienoic acidcis-9,trans-11,cis-13-Octadecatrienoic acidUNII-VFQ03H211OVFQ03H211O9(Z),11(E),13(Z)-OCTADECATRIENOIC ACID
Minimized Energy
-2.01-2.06
Molecular Weight
278.220
Molecular Volume
260.67262.73
Molecular Weight
163.38 g/mol278.43
Num Macro Chains
0
Molecular Formula
C18H30O2
Molecular Formula
C18H30O2C2HCl3O2
Molecular Formula
C18H30O2
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.185
Admet Ext Hepatotoxic
-17.2679
Admet Unknown Alog P98
0
Molecular Surface Area
342.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.136
Admet Ext Ppb Applicability#Md
10.2322
Fda Maximum Daily Dose (Fdamdd)
0.8830.9130.946
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3491
Admet Ext Ppb Applicability#Mdpvalue
0.839125
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
8.31674
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001367
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.782497
Quantitative Estimate Of Drug Likeness（Qed）
0.348