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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4238
- Core Entity Id
- 7897
- Source Entity Count
- 1
- Preferred Name
- 3-carbomethoxy-3-hydroxy-glutaric acid
- Name En
- Pubchem Id
- 12566215
- Smiles Canonical
- COC(=O)C(CC(=O)O)(CC(=O)O)O
- Molecular Formula
- C7H10O7
- Molecular Weight
- 206.1500
- Inchikey
- HCVBQXINVUFVCE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11)
- Isomeric Smiles
- COC(=O)C(CC(=O)O)(CC(=O)O)O
- Cas Id
- 6061-96-7
- Ob Score
- 28.8190
- Mol Logp
- -1.1601
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4850
- Polar Surface Area
- 121.1300
- Molecular Volume
- 156.0600
- Alogp
- -1.0940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Carbomethoxy-3-Hydroxy-Glutaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-carbomethoxy-3-hydroxy-glutaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-carbomethoxy-3-hydroxy-glutaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-carbomethoxy-3-hydroxy-glutaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-HPTCA-ME cpd
Role
alias
Source
HERB_v2
Preferred
No
Name
2-HPTCA-ME cpd
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
26163-65-5
Role
alias
Source
HERB_v2
Preferred
No
Name
26163-65-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-3-methoxycarbonyl-pentanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl citrate
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl citrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167716
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167716
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL235362
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL235362
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-019913
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-019913
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2744420
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2744420
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3-carboxy-2carboxymethyl-2-hydroxypropanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dendrobium nobile
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2- Hydroxy- 1, 2, 3- Propane Tricarboxylic Acid- 2- Me Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2- hydroxy- 1, 2, 3- propane tricarboxylic acid- 2- me ester
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-HPTCA-ME cpd2-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl Ester26163-65-53-Hydroxy-3-(methoxycarbonyl)pentanedioic acid3-hydroxy-3-methoxycarbonyl-pentanedioic acid6-Methyl citrateCHEBI:167716CHEMBL235362Compound NP-019913SCHEMBL2744420methyl 3-carboxy-2carboxymethyl-2-hydroxypropanoate石斛Dendrobium nobile2- Hydroxy- 1, 2, 3- Propane Tricarboxylic Acid- 2- Me Ester
Cross References
Trusted external identifiers retained for this final record.
Cas
6061-96-7
Herb
HBIN008370HBIN005714
Npass
NPC65985
Tcmid
41862
Tcmsp
MOL008948
Sym Map
SMIT10148SMIT20566
Pub Chem
12566215
Tcmbank
TCMBANKIN017537TCMBANKIN003862TCMBANKIN016964
Itcmdb Generated
ITX-INGREDIENT-517B942121AAITX-INGREDIENT-C42DD494D32C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84237
Jx
4.41672
Jy
4.84144
Bic
0.71059
Cic
0.96498
Phi
4.50975
Sic
0.74654
Log D
-3.75
Sc 0
14
Sc 1
13
Sc 2
18
Type
Other ingredients
Alog P
-1.094
Chi 0
11.3534
Chi 1
6.31438
Chi 2
6.15926
In Ch I
InChI=1S/C7H10O7/c1-14-6(12)7(13,2-4(8)9)3-5(10)11/h13H,2-3H2,1H3,(H,8,9)(H,10,11)
Mol Wt
206.15
Pmi X
124.355
Cas Id
6061-96-7
Energy
6.58
Sc 3 C
7
Sc 3 P
18
Smiles
C(OC([H])([H])[H])(=O)C(C([H])([H])C(O[H])=O)(O[H])C([H])([H])C(O[H])=O
Zagreb
62
37 Flag
37
Chi 3 C
1.8232
Chi 3 P
3.55121
Chi V 0
7.38884
Chi V 1
3.55977
Chi V 2
2.66419
C Count
7
Kappa 1
14
Kappa 2
5.77777
Kappa 3
4.88888
Mol Log P
-1.1601
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
40.392
Chi 3 Ch
0
Dipole X
-2.27429
Dipole Y
-0.20429
Dipole Z
-1.98332
Iac Mean
1.5632
In Ch Ikey
HCVBQXINVUFVCE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.81928.8190725328.819073
Suppress
0
Tcm Name
石斛
Chi V 3 C
0.56568
Chi V 3 P
1.45269
Es Sum D O
31.417
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
4
Hbd Count
0
Iac Total
37.5168
Jurs Rasa
0.29423
Jurs Rncg
0.17552
Jurs Rncs
4.51368
Jurs Rpcg
0.24983
Jurs Rpcs
0.90511
Jurs Rpsa
0.70576
Jurs Sasa
350.508
Jurs Tasa
103.132
Jurs Tpsa
247.376
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
49.4547
Shadow Xz
34.8551
Shadow Yz
33.2714
Shadow Nu
1.68302
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/石斛/Structure/methyl 3-carboxy-2carboxymethyl-2-hydroxypropanoate.mol2
Chi V 3 Ch
0
Dipole Mag
3.0245
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
26.075
Es Sum Ss O
4.101
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.85
Kappa 2 Am
4.91335
Kappa 3 Am
4.08409
Num Hdonors
3
Num Chains
6
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
Es Sum Dss C
-4.25
Es Sum S Ch3
0.927
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-112.363
Jurs Dpsa 3
82.0485
Jurs Fnsa 1
0.66028
Jurs Fnsa 2
-1.42302
Jurs Fnsa 3
-0.20562
Jurs Fpsa 1
0.33971
Jurs Fpsa 2
0.39957
Jurs Fpsa 3
0.02847
Jurs Pnsa 1
231.436
Jurs Pnsa 2
-498.777
Jurs Pnsa 3
-72.0686
Jurs Ppsa 1
119.072
Jurs Ppsa 3
9.97988
Jurs Wnsa 1
81.1201
Jurs Wnsa 2
-174.825
Jurs Wnsa 3
-25.2606
Jurs Wpsa 1
41.7358
Jurs Wpsa 3
3.49803
Num Pi Bonds
0
Tcm Name En
Dendrobium nobile
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
123.278
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-2.016
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-2.508
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
-1.094
Admet Ext Ppb
-5.96864
Drug Likeness
0.485
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
0
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.81195
Shadow Xyfrac
0.57201
Shadow Xzfrac
0.65158
Shadow Yzfrac
0.64767
Strain Energy
6.29
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
206.043
Molecular Sasa
353.524
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.48843
Shadow Ylength
9.11189
Shadow Zlength
5.63773
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C(CC(=O)O)(CC(=O)O)O
Molecular Savol
312.146
Molecule Weight
206.17
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.58265
Admet Solubility
0.738
Canonical Smiles
COC(=O)C(CC(=O)O)(CC(=O)O)O
Herb Alias Names
3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid3-hydroxy-3-methoxycarbonylpentanedioic acid26163-65-56-Methyl citrate2-HPTCA-ME cpdCompound NP-019913CHEMBL235362SCHEMBL27444202-Hydroxy-1,2,3-propanetricarboxylic Acid 2-Methyl EsterCHEBI:167716
Minimized Energy
0.29
Molecular Volume
156.06
Molecular Weight
206.15
Num Macro Chains
0
Molecular Formula
C7H10O7
Molecular Formula
C7H10O7
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
209.704
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.523
Admet Ext Hepatotoxic
-4.92114
Admet Unknown Alog P98
0
Molecular Surface Area
217.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
121.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.593
Admet Ext Ppb Applicability#Md
12.6931
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6239
Admet Ext Ppb Applicability#Mdpvalue
0.015158
Molecular Fractional Polar Surface Area
0.557
Admet Ext Hepatotoxic Applicability#Md
10.0212
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.085998