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
Herb: 12Ingredient: 1Reference: 1Target: 11Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33221
- Core Entity Id
- 40119
- Source Entity Count
- 1
- Preferred Name
- Shikimate
- Name En
- Pubchem Id
- 8742
- Smiles Canonical
- O=C(O)C1=C[C@@H](O)[C@H](O)[C@@H](O)C1
- Molecular Formula
- C7H10O5
- Molecular Weight
- 174.1520
- Inchikey
- JXOHGGNKMLTUBP-HSUXUTPPSA-N
- Inchi
- InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
- Isomeric Smiles
- C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5162
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3870
- Polar Surface Area
- 97.9900
- Molecular Volume
- 129.3100
- Alogp
- -1.1540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shikimate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Shikimicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-shikimic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shikimate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shikimate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shikimate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Shikimic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Shikimicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shikimicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shikimicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
闽皖八角;东毒茴;白果;芒萁骨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIN WAN BA JIAO;DONG DU HUI;BAI GUO;MANG QI GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Minwan Anisetree;Religious Anisetree* ;Ginkgo Nut; Dichotoma Forked Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Shikimate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Shikimic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
138-59-0
Role
alias
Source
HERB_v2
Preferred
No
Name
138-59-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Shikimic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Shikimic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Shikimate
Role
alias
Source
TCMBank
Preferred
No
Name
shikimate
Role
alias
Source
HERB_v2
Preferred
No
Name
shikimic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
shikimic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Shikimicacid(-)-shikimic acidShikimic acid闽皖八角;东毒茴;白果;芒萁骨MIN WAN BA JIAO;DONG DU HUI;BAI GUO;MANG QI GUMinwan Anisetree;Religious Anisetree* ;Ginkgo Nut; Dichotoma Forked Fern(-)-Shikimate(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-138-59-0L-Shikimic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043883HBIN043885
Npass
NPC141195NPC47844
Tcmid
19790252983368733688
Sym Map
SMIT17694SMIT26787
Tcm Id
18810
Pub Chem
8742
Tcmbank
TCMBANKIN003849TCMBANKIN057239TCMBANKIN058483
Etcm Ingredient
(-)-shikimic acidShikimic acid
Itcmdb Generated
ITX-INGREDIENT-07B2961A4A33ITX-INGREDIENT-35081AD72899ITX-INGREDIENT-BC71DDEFA9DAITX-INGREDIENT-C340EDE8A1B0ITX-INGREDIENT-F7A310DB42DC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.68567
Jy
2.84981
Bic
0.79374
Cic
0.5629
Phi
2.58472
Sic
0.84298
Log D
-2.624
Sc 0
12
Sc 1
12
Sc 2
17
Type
Other ingredients
Alog P
-1.154
Chi 0
9.30096
Chi 1
5.51974
Chi 2
5.28918
In Ch I
InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
Mol Wt
174.152
Pmi X
51.283157.4436
Energy
20.614.83
Sc 3 C
5
Sc 3 P
20
Smiles
C(O[H])(=O)C1=C([H])[C@]([H])([C@@]([H])([C@]([H])(C1([H])[H])O[H])O[H])O[H]C1C(C(C(C=C1C(=O)O)O)O)O[C@]1([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])=C(C(O[H])=O)C1([H])[H]
Zagreb
58
37 Flag
37
Chi 3 C
1.16385
Chi 3 P
4.08701
Chi V 0
6.21361
Chi V 1
3.5028
Chi V 2
2.74971
C Count
7
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
2.25
Mol Log P
-1.5162
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
38.959
Chi 3 Ch
0
Dipole X
-2.188514.06793
Dipole Y
0.40012.80074
Dipole Z
-0.47789-1.31043
Iac Mean
1.5285
In Ch Ikey
JXOHGGNKMLTUBP-HSUXUTPPSA-N
Is Chiral
0
Suppress
0
Tcm Name
京大戟闽皖八角;东毒茴;白果;芒萁骨
Chi V 3 C
0.42524
Chi V 3 P
1.81983
Es Sum D O
10.379
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
3
Iac Total
33.6271
Jurs Rasa
0.248770.25198
Jurs Rncg
0.21699
Jurs Rncs
10.32329.9977
Jurs Rpcg
0.4638
Jurs Rpcs
4.480874.70491
Jurs Rpsa
0.748010.75122
Jurs Sasa
313.433318.443
Jurs Tasa
78.979179.2206
Jurs Tpsa
234.454239.223
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
44.092847.0732
Shadow Xz
27.826830.2541
Shadow Yz
22.892427.0883
Shadow Nu
1.631112.32672
Tcm Name2
MIN WAN BA JIAO;DONG DU HUI;BAI GUO;MANG QI GU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/7693.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/京大戟/structure/(-)-shikimic acid.mol2
Reference
2, 315, 658
Chi V 3 Ch
0
Dipole Mag
3.788264.1154
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
35.567
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.33888
Kappa 2 Am
3.32124
Kappa 3 Am
1.90491
Num Hdonors
4
Num Chains
5
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
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
1.041
Es Sum Dss C
-1.25
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
-171.898-180.29
Jurs Dpsa 3
85.944587.0638
Jurs Fnsa 1
0.774210.78308
Jurs Fnsa 2
-1.39127-1.4072
Jurs Fnsa 3
-0.25401-0.25455
Jurs Fpsa 1
0.216910.22578
Jurs Fpsa 2
0.133660.13912
Jurs Fpsa 3
0.018860.02019
Jurs Pnsa 1
242.666249.367
Jurs Pnsa 2
-436.069-448.111
Jurs Pnsa 3
-79.614-81.0567
Jurs Ppsa 1
69.076570.7672
Jurs Ppsa 3
6.00716.33053
Jurs Wnsa 1
76.059379.4091
Jurs Wnsa 2
-136.678-142.698
Jurs Wnsa 3
-24.9536-25.812
Jurs Wpsa 1
21.996922.1808
Jurs Wpsa 3
1.912921.98419
Num Pi Bonds
0
Tcm Name En
Euphorbia pekinensis RuprMinwan Anisetree;Religious Anisetree* ;Ginkgo Nut; Dichotoma Forked Fern
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
100.562
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.132
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.775
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
4
Admet Alog P98
-1.154
Admet Ext Ppb
-7.89201
Drug Likeness
0.387
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
2
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.740351.79778
Shadow Xyfrac
0.63020.64034
Shadow Xzfrac
0.651510.72222
Shadow Yzfrac
0.641660.71309
Strain Energy
3.337.09
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
174.053
Molecular Sasa
315.014
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.703059.46823
Shadow Ylength
7.888977.91196
Shadow Zlength
4.069335.33566
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
4
Isomeric Smiles
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
Molecular Savol
277.111
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.01285
Admet Solubility
1.184
Canonical Smiles
C1C(C(C(C=C1C(=O)O)O)O)O
Herb Alias Names
shikimic acid138-59-0L-Shikimic acid(-)-Shikimic acid(3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid1-cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R,4S,5R)-(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid(-)-Shikimate
Minimized Energy
1.513.52
Molecular Weight
174.050
Molecular Volume
129.31130.68
Molecular Weight
174.15 g/mol174.151
Num Macro Chains
0
Molecular Formula
C7H10O5
Molecular Formula
C7H10O5
Molecular Formula
C7H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
1
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.346
Admet Ext Hepatotoxic
-4.77352
Admet Unknown Alog P98
0
Molecular Surface Area
169.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.588
Admet Ext Ppb Applicability#Md
11.4704
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8328
Admet Ext Ppb Applicability#Mdpvalue
0.260367
Molecular Fractional Polar Surface Area
0.578
Admet Ext Hepatotoxic Applicability#Md
8.84277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000451
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.537042
Quantitative Estimate Of Drug Likeness（Qed）
0.462