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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2650
- Core Entity Id
- 6134
- Source Entity Count
- 1
- Preferred Name
- (2r)-sodium 3-phenyllactate
- Name En
- Pubchem Id
- 5461132
- Smiles Canonical
- O=C(O)[C@H](O)Cc1ccccc1.[Na]
- Molecular Formula
- C9H9O3-
- Molecular Weight
- 165.1680
- Inchikey
- VOXXWSYKYCBWHO-MRVPVSSYSA-M
- Inchi
- InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C[C@H](C(=O)[O-])O
- Cas Id
- Ob Score
- Mol Logp
- -0.6601
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6460
- Polar Surface Area
- 57.5300
- Molecular Volume
- 181.1000
- Alogp
- 1.1630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-sodium 3-phenyllactate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R)-sodium 3-phenyllactate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-sodium 3-phenyllactate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-sodium 3-phenyllactate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-hydroxy-3-phenylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-hydroxy-3-phenylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-oxidanyl-3-phenyl-propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-oxidanyl-3-phenyl-propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-phenyllactate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-phenyllactate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-phenyllactic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-phenyllactic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
A837769
Role
alias
Source
itcmdb_public
Preferred
No
Name
A837769
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM36102
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM36102
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:11009
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:11009
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108682
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108682
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄柏Phellodendron chinense(2R)-2-hydroxy-3-phenylpropanoate(2R)-2-oxidanyl-3-phenyl-propanoate(R)-3-phenyllactate(r)-phenyllactic acidA837769BDBM36102CHEBI:11009Q271086822.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006555
Tcmid
20018
Pub Chem
5461132
Tcmbank
TCMBANKIN045732
Etcm Ingredient
(2R)-sodium 3-phenyllactate
Itcmdb Generated
ITX-INGREDIENT-BE9F292704CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.51631
Jy
2.60687
Bic
0.75551
Cic
0.5629
Phi
2.96186
Sic
0.84298
Log D
-0.308
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
1.163
Chi 0
8.97469
Chi 1
5.69837
Chi 2
4.96103
In Ch I
InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1
Mol Wt
165.168
Pmi X
27.164
Energy
14.36
Sc 3 C
3
Sc 3 P
16
Smiles
[Na].C(O)(=O)[C@@]([H])(C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])O[H]
Zagreb
54
37 Flag
37
Chi 3 C
0.77315
Chi 3 P
3.56793
Chi V 0
6.47388
Chi V 1
3.64709
Chi V 2
2.54375
C Count
9
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
-0.6601000000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
43.458
Chi 3 Ch
0
Dipole X
3.39618
Dipole Y
0.41004
Dipole Z
0.98136
Iac Mean
1.43654
In Ch Ikey
VOXXWSYKYCBWHO-MRVPVSSYSA-M
Is Chiral
0
Tcm Name
黄柏
Admet Bbb
-0.727
Chi V 3 C
0.26184
Chi V 3 P
1.55693
Es Sum D O
10.253
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
1
Hbd Count
1
Iac Total
31.604
Jurs Rasa
0.57926
Jurs Rncg
0.28859
Jurs Rncs
10.2661
Jurs Rpcg
0.65519
Jurs Rpcs
5.85511
Jurs Rpsa
0.42073
Jurs Sasa
324.804
Jurs Tasa
188.149
Jurs Tpsa
136.655
Num Atoms
13
Num Bonds
12
Num Rings
1
Shadow Xy
47.5347
Shadow Xz
35.1355
Shadow Yz
20.2734
Shadow Nu
2.40556
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/(2R)-sodium 3-phenyllactate.mol2
Reference
4722
Chi V 3 Ch
0
Dipole Mag
3.55883
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
17.373
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.9025
Kappa 2 Am
3.99239
Kappa 3 Am
2.76371
Num Hdonors
1
Num Chains
4
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
9.03
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.826
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.182
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
-244.617
Jurs Dpsa 3
54.8109
Jurs Fnsa 1
0.87656
Jurs Fnsa 2
-1.16112
Jurs Fnsa 3
-0.15595
Jurs Fpsa 1
0.12343
Jurs Fpsa 2
0.05417
Jurs Fpsa 3
0.0128
Jurs Pnsa 1
284.71
Jurs Pnsa 2
-377.135
Jurs Pnsa 3
-50.651
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
4.15993
Jurs Wnsa 1
92.4749
Jurs Wnsa 2
-122.495
Jurs Wnsa 3
-16.4516
Jurs Wpsa 1
13.0225
Jurs Wpsa 3
1.35116
Num Pi Bonds
0
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.162
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.299
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.163
Admet Ext Ppb
-1.31823
Drug Likeness
0.646
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
2
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.33822
Shadow Xyfrac
0.73878
Shadow Xzfrac
0.72252
Shadow Yzfrac
0.75797
Strain Energy
15.42
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
189.053
Molecular Sasa
351.033
Num Metal Atoms
1
Num Rings9 Plus
0
Shadow Xlength
10.8157
Shadow Ylength
5.9489
Shadow Zlength
4.4961
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)C[C@H](C(=O)[O-])O
Molecular Savol
311.909
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.00646
Admet Solubility
-0.827
Canonical Smiles
C1=CC=C(C=C1)CC(C(=O)[O-])O
Herb Alias Names
(R)-3-phenyllactate(2R)-2-hydroxy-3-phenylpropanoate(R)-3-(phenyl)lactate(r)-phenyllactic acidBDBM36102CHEBI:11009(2R)-2-oxidanyl-3-phenyl-propanoateA837769Q27108682
Minimized Energy
-1.06
Molecular Weight
165.060
Molecular Volume
181.1
Molecular Weight
189.164
Num Macro Chains
0
Molecular Formula
C9H9O3-
Molecular Formula
C9H10NaO3
Molecular Formula
C9H9O3-
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.732
Admet Ext Hepatotoxic
-9.05838
Admet Unknown Alog P98
0
Molecular Surface Area
238.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
10.15
Fda Maximum Daily Dose (Fdamdd)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.46928
Admet Ext Ppb Applicability#Mdpvalue
0.864957
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
7.65064
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.236358
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.954254
Quantitative Estimate Of Drug Likeness（Qed）
0.626