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Herb: 4Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6973
- Core Entity Id
- 10931
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxy-4-oxopentanoic acid
- Name En
- Pubchem Id
- 10080438
- Smiles Canonical
- C(CC(=O)O)C(=O)CO
- Molecular Formula
- C5H8O4
- Molecular Weight
- 132.1150
- Inchikey
- HVCNSAJVIFXBHU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9)
- Isomeric Smiles
- C(CC(=O)O)C(=O)CO
- Cas Id
- Ob Score
- 41.3760
- Mol Logp
- -0.5874
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5360
- Polar Surface Area
- 74.5900
- Molecular Volume
- 101.1800
- Alogp
- -0.9310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-4-Oxopentanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-4-oxo-pentanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-4-oxopentanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-4-oxopentanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-4-oxopentanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15925-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
15925-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxylevulinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxylevulinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-4-keto-valeric acid
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-4-oxo-pentanoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-4-oxo-pentanoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-4-oxo-pentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006380882
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006380882
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00435212
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00435212
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD194472
Role
alias
Source
HERB_v2
Preferred
No
Name
PD194472
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentanoic acid, 5-hydroxy-4-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanoic acid, 5-hydroxy-4-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8069483
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8069483
Role
alias
Source
HERB_v2
Preferred
No
Name
威灵仙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Clematis chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Clematis Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-hydroxy-4-oxo-pentanoic acid15925-30-15-Hydroxylevulinic acid5-hydroxy-4-keto-valeric acidAKOS006380882DTXSID00435212PD194472Pentanoic acid, 5-hydroxy-4-oxo-SCHEMBL8069483威灵仙Clematis chinensisChinese Clematis Root15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011618
Npass
NPC139325
Tcmsp
MOL000747
Sym Map
SMIT03278
Pub Chem
10080438
Tcmbank
TCMBANKIN019531TCMBANKIN031611
Etcm Ingredient
5-hydroxy-4-oxo-pentanoic acid
Itcmdb Generated
ITX-INGREDIENT-8062F541FE96ITX-INGREDIENT-135EA3B27A7C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
3.09817
Jy
3.33427
Bic
0.82045
Cic
0.44444
Phi
3.82703
Sic
0.85979
Log D
-2.399
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
-0.931
Chi 0
7.27602
Chi 1
4.1639
Chi 2
3.48461
In Ch I
InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9)
Mol Wt
132.115
Pmi X
13.1783
Energy
2.62
Sc 3 C
2
Sc 3 P
7
Smiles
C(CC(=O)O)C(=O)CO
Zagreb
34
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
1.93373
Chi V 0
4.83224
Chi V 1
2.50874
Chi V 2
1.59052
C Count
5
Kappa 1
9
Kappa 2
4.8395
Kappa 3
5.87755
Mol Log P
-0.5874000000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
28.79
Chi 3 Ch
0
Dipole X
-1.19464
Dipole Y
1.54796
Dipole Z
8e-05
Iac Mean
1.52218
In Ch Ikey
HVCNSAJVIFXBHU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.37641.376142641.376143
Suppress
0
Tcm Name
威灵仙
Admet Bbb
-1.648
Chi V 3 C
0.16661
Chi V 3 P
0.79405
Es Sum D O
19.988
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
2
Hbd Count
1
Iac Total
25.8772
Jurs Rasa
0.32889
Jurs Rncg
0.30258
Jurs Rncs
14.7838
Jurs Rpcg
0.44836
Jurs Rpcs
4.43991
Jurs Rpsa
0.6711
Jurs Sasa
287.131
Jurs Tasa
94.4367
Jurs Tpsa
192.694
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
38.8476
Shadow Xz
28.1219
Shadow Yz
13.9203
Shadow Nu
3.04384
Tcm Name2
Clematis chinensis
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/威灵仙/Clematis chinensis/Structure/5-hydroxy-4-oxo-pentanoic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.95533
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
16.129
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.26
Kappa 2 Am
4.16989
Kappa 3 Am
5.12577
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-1.45
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
-78.452
Jurs Dpsa 3
68.4985
Jurs Fnsa 1
0.63661
Jurs Fnsa 2
-0.81754
Jurs Fnsa 3
-0.20671
Jurs Fpsa 1
0.36338
Jurs Fpsa 2
0.2096
Jurs Fpsa 3
0.03185
Jurs Pnsa 1
182.791
Jurs Pnsa 2
-234.739
Jurs Pnsa 3
-59.3518
Jurs Ppsa 1
104.339
Jurs Ppsa 3
9.1467
Jurs Wnsa 1
52.485
Jurs Wnsa 2
-67.4009
Jurs Wnsa 3
-17.0417
Jurs Wpsa 1
29.959
Jurs Wpsa 3
2.6263
Num Pi Bonds
0
Tcm Name En
Chinese Clematis Root
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
76.232
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
-0.835
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
4
Num H Donors
2
Admet Alog P98
-0.931
Admet Ext Ppb
-7.23864
Drug Likeness
0.536
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
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.91625
Shadow Xyfrac
0.67307
Shadow Xzfrac
0.79914
Shadow Yzfrac
0.73412
Strain Energy
3.18
Es Count Ss Ch2
3
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
132.042
Molecular Sasa
293.391
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3495
Shadow Ylength
5.57672
Shadow Zlength
3.40015
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
C(CC(=O)O)C(=O)CO
Molecular Savol
258.019
Molecule Weight
132.13
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.70119
Admet Solubility
1.266
Canonical Smiles
C(CC(=O)O)C(=O)CO
Herb Alias Names
5-Hydroxylevulinic acid5-hydroxy-4-oxo-pentanoic AcidPentanoic acid, 5-hydroxy-4-oxo-15925-30-1SCHEMBL8069483DTXSID00435212AKOS006380882PD194472
Minimized Energy
-0.56
Molecular Weight
132.040
Molecular Volume
101.18
Molecular Weight
132.11 g/mol
Num Macro Chains
0
Molecular Formula
C5H8O4
Molecular Formula
C5H8O4
Molecular Formula
C5H8O4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.045
Admet Ext Hepatotoxic
-5.85952
Admet Unknown Alog P98
0
Molecular Surface Area
145.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.481
Admet Ext Ppb Applicability#Md
8.9398
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7459
Admet Ext Ppb Applicability#Mdpvalue
0.997509
Molecular Fractional Polar Surface Area
0.511
Admet Ext Hepatotoxic Applicability#Md
9.82594
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.03508
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.12893
Quantitative Estimate Of Drug Likeness（Qed）
0.536