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Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35489
- Core Entity Id
- 42636
- Source Entity Count
- 1
- Preferred Name
- Trans-aconitic acid
- Name En
- Pubchem Id
- 444212
- Smiles Canonical
- C(C(=CC(=O)O)C(=O)O)C(=O)O
- Molecular Formula
- C6H6O6
- Molecular Weight
- 174.1080
- Inchikey
- GTZCVFVGUGFEME-HNQUOIGGSA-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
- Ob Score
- 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
- 121.4200
- Alogp
- -0.3370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trans-aconitic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trans-aconitic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trans-Aconitic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-aconitic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-Propene-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-Propene-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Aconitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Aconitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-prop-1-ene-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4023-65-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4023-65-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACONITIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACONITIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
ACONITIC ACID, TRANS
Role
alias
Source
HERB_v2
Preferred
No
Name
ACONITIC ACID, TRANS
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitic acid, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitic acid, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Aconitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Aconitate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-aconiticacid
Role
alias
Source
TCMBank
Preferred
No
Name
Aconitic acid; (e)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aconitic acid; (e)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
骨节草;荩草;一支蒿;黑大豆叶;甘蔗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU JIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marsh Horsetail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1E)-prop-1-ene-1,2,3-tricarboxylic acid(E)-1-Propene-1,2,3-tricarboxylic acid(E)-Aconitic acid(E)-prop-1-ene-1,2,3-tricarboxylic acid4023-65-8ACONITIC ACIDACONITIC ACID, TRANSAconitic acid, (E)-trans-Aconitatetrans-aconiticacidAconitic acid; (e)-form骨节草;荩草;一支蒿;黑大豆叶;甘蔗GU JIE CAOMarsh Horsetail
Cross References
Trusted external identifiers retained for this final record.
Cas
4023-65-8
Herb
HBIN046707HBIN014581
Npass
NPC137419
Tcmid
26088553
Tcm Id
7192
Pub Chem
444212
Tcmbank
TCMBANKIN022078TCMBANKIN010680TCMBANKIN054986
Etcm Ingredient
trans-Aconitic acid
Itcmdb Generated
ITX-INGREDIENT-9613C1E5E562ITX-INGREDIENT-0724B1195F3B
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
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
66.9743
Energy
13.35
Sc 3 C
4
Sc 3 P
12
Smiles
C(C(=CC(=O)O)C(=O)O)C(=O)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
Alog P Mr
35.305
Chi 3 Ch
0
Dipole X
1.35945
Dipole Y
-0.1066
Dipole Z
-0.00145
Iac Mean
1.58496
In Ch Ikey
GTZCVFVGUGFEME-HNQUOIGGSA-N
Is Chiral
0
Tcm Name
骨节草;荩草;一支蒿;黑大豆叶;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
0.12606
Jurs Rncg
0.18652
Jurs Rncs
9.95286
Jurs Rpcg
0.29924
Jurs Rpcs
3.0356
Jurs Rpsa
0.87393
Jurs Sasa
319.962
Jurs Tasa
40.3349
Jurs Tpsa
279.627
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
48.8073
Shadow Xz
26.2048
Shadow Yz
22.0667
Shadow Nu
2.85334
Tcm Name2
GU JIE CAO
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/156.mol2
Reference
1, 6
Chi V 3 Ch
0
Dipole Mag
1.36362
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
-178.911
Jurs Dpsa 3
84.8831
Jurs Fnsa 1
0.77958
Jurs Fnsa 2
-1.38545
Jurs Fnsa 3
-0.23397
Jurs Fpsa 1
0.22041
Jurs Fpsa 2
0.21117
Jurs Fpsa 3
0.03132
Jurs Pnsa 1
249.436
Jurs Pnsa 2
-443.29
Jurs Pnsa 3
-74.8603
Jurs Ppsa 1
70.5256
Jurs Ppsa 3
10.0228
Jurs Wnsa 1
79.8101
Jurs Wnsa 2
-141.836
Jurs Wnsa 3
-23.9525
Jurs Wpsa 1
22.5655
Jurs Wpsa 3
3.20691
Num Pi Bonds
0
Tcm Name En
Marsh Horsetail
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
2.08789
Shadow Xyfrac
0.60495
Shadow Xzfrac
0.79365
Shadow Yzfrac
0.78042
Strain Energy
4.89
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
9.70627
Shadow Ylength
8.31205
Shadow Zlength
3.40171
Admet Bbb Level
4
Isomeric Smiles
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
Molecular Savol
285.986
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
4023-65-8(E)-prop-1-ene-1,2,3-tricarboxylic acidtrans-Aconitate(E)-1-Propene-1,2,3-tricarboxylic acidACONITIC ACID(E)-Aconitic acidAconitic acid, (E)-ACONITIC ACID, TRANS(1E)-prop-1-ene-1,2,3-tricarboxylic acid
Minimized Energy
8.46
Molecular Weight
174.020
Molecular Volume
121.42
Molecular Weight
174.11 g/mol
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