Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 10Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9567
- Core Entity Id
- 13802
- Source Entity Count
- 1
- Preferred Name
- Aconitate,cis
- Name En
- Pubchem Id
- 643757
- Smiles Canonical
- C(C(=CC(=O)O)C(=O)O)C(=O)O
- Molecular Formula
- C6H6O6
- Molecular Weight
- 174.1080
- Inchikey
- GTZCVFVGUGFEME-IWQZZHSRSA-N
- Inchi
- InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
- Isomeric Smiles
- C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
- Cas Id
- 499-12-7
- Ob Score
- 11.1200
- Mol Logp
- -0.4433
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4980
- Polar Surface Area
- 111.9000
- Molecular Volume
- 123.1300
- Alogp
- -0.3370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aconitate, Cis
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aconitate,cis
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aconitate,cis
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
585-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
585-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
ACONITIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACONITIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Achilleaic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Achilleaic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Achilleic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Achilleic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Citridinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Citridinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Equisetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Equisetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrocitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrocitric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Aconitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Aconitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-aconitate
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-aconitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cis-Aconitic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
骨节草;黑大豆叶;荩草;菊科春黄菊族蓍属;黑大豆;欧乌头;甘蔗;一支蒿;药用甘蔗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU JIE CAO;HEI DA DOU YE;JIN CAO;YAO YONG GAN ZHE;Achillea sp;HEI DA DOU;OU WU TOU;GAN ZHE;YI ZHI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marsh Horsetail;Black Soyabean Leaf;Acuteangle Hedyotis;Sugarcane;Black Soyabean;Aconite;Sweetcane Culm;Alpine Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)- Aconitic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)- aconitic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1Z)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-1-Propene-1,2,3-tricarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
01590_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-PROPENETRICARBOXYLIC ACID,(TRANS)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-Propenetricarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propene-1,2,3-tricarboxylic acid, (1Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propene-1,2,3-tricarboxylic acid, (Z)- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Carboxy-2-pentenedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Carboxyglutaconic acid
Role
alias
Source
TCMBank
Preferred
No
Name
A3412_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ACONITATE, CIS
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-14615
Role
alias
Source
TCMBank
Preferred
No
Name
C00417
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2507
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:32805
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-877-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-564-4
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2010
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 635
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1
Role
alias
Source
TCMBank
Preferred
No
Name
NCI7616
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 227901
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7616
Role
alias
Source
TCMBank
Preferred
No
Name
Propene-1,2,3-tricarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308041
Role
alias
Source
TCMBank
Preferred
No
Name
cis-1-propene-1,2,3-tricarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Propene-1,2,3-tricarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
cis-aconitic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Aconitate, Cis(Z)-prop-1-ene-1,2,3-tricarboxylic acid585-84-2ACONITIC ACIDAchilleaic acidAchilleic acidCitridinic acidEquisetic acidPyrocitric acidcis-Aconitic acidcis-aconitate骨节草;黑大豆叶;荩草;菊科春黄菊族蓍属;黑大豆;欧乌头;甘蔗;一支蒿;药用甘蔗GU JIE CAO;HEI DA DOU YE;JIN CAO;YAO YONG GAN ZHE;Achillea sp;HEI DA DOU;OU WU TOU;GAN ZHE;YI ZHI HAOMarsh Horsetail;Black Soyabean Leaf;Acuteangle Hedyotis;Sugarcane;Black Soyabean;Aconite;Sweetcane Culm;Alpine Yarrow(Z)- Aconitic Acid(1Z)-prop-1-ene-1,2,3-tricarboxylic acid(Z)-1-Propene-1,2,3-tricarboxylic acid01590_FLUKA1,2,3-PROPENETRICARBOXYLIC ACID,(TRANS)1,2,3-Propenetricarboxylic acid1-Propene-1,2,3-tricarboxylic acid, (1Z)-1-Propene-1,2,3-tricarboxylic acid, (Z)- (8CI)(9CI)3-Carboxy-2-pentenedioic acid3-Carboxyglutaconic acidA3412_SIGMAAI3-14615C00417CCRIS 2507CHEBI:32805EINECS 207-877-0EINECS 209-564-4FEMA No. 2010HSDB 635InChI=1/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1NCI7616NSC 227901NSC 7616Propene-1,2,3-tricarboxylic acidST5308041cis-1-propene-1,2,3-tricarboxylic acidcis-Propene-1,2,3-tricarboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
499-12-7585-84-2
Herb
HBIN014579HBIN020804HBIN048813
Npass
NPC122212
Tcmid
2608937642552
Tcmsp
MOL004760
Sym Map
SMIT06619SMIT22999SMIT20012
Tcm Id
56202213222133
Pub Chem
643757
Tcmbank
TCMBANKIN050821TCMBANKIN057920
Etcm Ingredient
cis-Aconitic acid
Itcmdb Generated
ITX-INGREDIENT-05B37B8F6A96ITX-INGREDIENT-16D969C6A639ITX-INGREDIENT-5E2BA10E5ABE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.79248
Jx
4.29118
Jy
4.63719
Bic
0.71475
Cic
0.79248
Phi
3.98284
Sic
0.77894
Log D
-4.503
Sc 0
12
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
-0.337
Chi 0
9.72361
Chi 1
5.43042
Chi 2
5.26319
In Ch I
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
Mol Wt
174.108
Pmi X
45.109
Cas Id
499-12-7585-84-2
Energy
16.61
Sc 3 C
4
Sc 3 P
12
Smiles
C(O[H])(=O)\C([H])=C(\C([H])([H])C(=O)O[H])/C(O[H])=O
Zagreb
50
Chi 3 C
1.31649
Chi 3 P
2.49111
Chi V 0
5.85084
Chi V 1
2.81765
Chi V 2
1.88348
Kappa 1
12
Kappa 2
5.61224
Kappa 3
6.25
Mol Log P
-0.4433000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.305
Chi 3 Ch
0
Dipole X
-1.38526
Dipole Y
1.52421
Dipole Z
0.00534
Iac Mean
1.58496
In Ch Ikey
GTZCVFVGUGFEME-IWQZZHSRSA-N
Is Chiral
0
Ob Score
11.1211.12013347
Suppress
0
Tcm Name
骨节草;黑大豆叶;荩草;菊科春黄菊族蓍属;黑大豆;欧乌头;甘蔗;一支蒿;药用甘蔗
Chi V 3 C
0.26495
Chi V 3 P
0.91408
Es Sum D O
30.137
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
3
Hbd Count
0
Iac Total
28.5293
Jurs Rasa
0.17505
Jurs Rncg
0.18652
Jurs Rncs
9.87291
Jurs Rpcg
0.29924
Jurs Rpcs
2.96333
Jurs Rpsa
0.82494
Jurs Sasa
315.946
Jurs Tasa
55.3095
Jurs Tpsa
260.637
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
47.9669
Shadow Xz
28.3956
Shadow Yz
16.8705
Shadow Nu
3.04465
Tcm Name2
GU JIE CAO;HEI DA DOU YE;JIN CAO;YAO YONG GAN ZHE;Achillea sp;HEI DA DOU;OU WU TOU;GAN ZHE;YI ZHI HAO
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/155.mol2
Reference
1, 6
Chi V 3 Ch
0
Dipole Mag
2.05965
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
24.537
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.63
Kappa 2 Am
4.49615
Kappa 3 Am
5.02897
Num Hdonors
3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
0.357
Es Sum Dss C
-5.062
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
-143.497
Jurs Dpsa 3
80.8038
Jurs Fnsa 1
0.72709
Jurs Fnsa 2
-1.29217
Jurs Fnsa 3
-0.22083
Jurs Fpsa 1
0.2729
Jurs Fpsa 2
0.26145
Jurs Fpsa 3
0.03492
Jurs Pnsa 1
229.721
Jurs Pnsa 2
-408.253
Jurs Pnsa 3
-69.7682
Jurs Ppsa 1
86.2249
Jurs Ppsa 3
11.0356
Jurs Wnsa 1
72.5796
Jurs Wnsa 2
-128.986
Jurs Wnsa 3
-22.043
Jurs Wpsa 1
27.2424
Jurs Wpsa 3
3.48665
Num Pi Bonds
0
Tcm Name En
Marsh Horsetail;Black Soyabean Leaf;Acuteangle Hedyotis;Sugarcane;Black Soyabean;Aconite;Sweetcane Culm;Alpine Yarrow
Admet Psa 2 D
114.348
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.804
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
6
Num H Donors
3
Admet Alog P98
-0.337
Admet Ext Ppb
-3.26681
Drug Likeness
0.498
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
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.28107
Shadow Xyfrac
0.70745
Shadow Xzfrac
0.80341
Shadow Yzfrac
0.75757
Strain Energy
11.72
Es Count Ss Ch2
1
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
174.016
Molecular Sasa
319.688
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3735
Shadow Ylength
6.53606
Shadow Zlength
3.4071
Admet Bbb Level
4
Isomeric Smiles
C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
Molecular Savol
285.986
Molecule Weight
174.12
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.99532
Admet Solubility
0.296
Canonical Smiles
C(C(=CC(=O)O)C(=O)O)C(=O)O
Herb Alias Names
cis-Aconitic acid585-84-2ACONITIC ACIDcis-aconitate(Z)-prop-1-ene-1,2,3-tricarboxylic acidAchilleic acidCitridinic acidEquisetic acidPyrocitric acidAchilleaic acid
Minimized Energy
4.89
Molecular Weight
174.020
Molecular Volume
123.13
Molecular Weight
174.108
Molecule Formula
C6H6O6
Num Macro Chains
0
Molecular Formula
C6H6O6
Molecular Formula
C6H6O6
Molecular Formula
C6H6O6
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
203.674
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.291
Admet Ext Hepatotoxic
-7.98969
Admet Unknown Alog P98
0
Molecular Surface Area
175.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
111.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.637
Admet Ext Ppb Applicability#Md
11.4569
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2469
Admet Ext Ppb Applicability#Mdpvalue
0.266012
Molecular Fractional Polar Surface Area
0.639
Admet Ext Hepatotoxic Applicability#Md
8.50484
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001717
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.702631
Quantitative Estimate Of Drug Likeness（Qed）
0.498