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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5194
- Core Entity Id
- 8960
- Source Entity Count
- 1
- Preferred Name
- (3r)-2-hydroxymethylbutane-1,2,3,4-tetrol
- Name En
- Pubchem Id
- 10820745
- Smiles Canonical
- C(C(C(CO)(CO)O)O)O
- Molecular Formula
- C5H12O5
- Molecular Weight
- 152.1460
- Inchikey
- SDXWEZQDLHNYFR-SCSAIBSYSA-N
- Inchi
- InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1
- Isomeric Smiles
- C([C@H](C(CO)(CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.9447
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2960
- Polar Surface Area
- 101.1500
- Molecular Volume
- 122.7900
- Alogp
- -2.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-2-Hydroxymethylbutane-1,2,3,4-Tetrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R)-2-Hydroxymethylbutane-1,2,3,4-Tetrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R)-2-hydroxymethylbutane-1,2,3,4-tetrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r)-2-hydroxymethylbutane-1,2,3,4-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r)-2-hydroxymethylbutane-1,2,3,4-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r)-2-hydroxymethylbutane-1,2,3,4-tetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(hydroxymethyl)erythritol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(hydroxymethyl)erythritol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Butanetetrol, 2-(hydroxymethyl)-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-Butanetetrol, 2-(hydroxymethyl)-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
217975-02-5
Role
alias
Source
HERB_v2
Preferred
No
Name
217975-02-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:48307
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:48307
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601244592
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601244592
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Apiitol
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Apiitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27121134
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27121134
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL918481
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL918481
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrol(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol(R)-2-(hydroxymethyl)erythritol1,2,3,4-Butanetetrol, 2-(hydroxymethyl)-, (3R)-217975-02-5CHEBI:48307DTXSID601244592L-ApiitolQ27121134SCHEMBL918481
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009494
Npass
NPC311255
Tcmid
10470
Sym Map
SMIT15885
Pub Chem
10820745
Tcmbank
TCMBANKIN041839
Etcm Ingredient
(3R)-2-hydroxymethylbutane-1,2,3,4-tetrol
Itcmdb Generated
ITX-INGREDIENT-D5CFB12BA124
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
3.77788
Jy
4.09961
Bic
0.83485
Cic
0.67548
Phi
3.76819
Sic
0.79665
Log D
-2.603
Sc 0
10
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
-2.603
Chi 0
8.19867
Chi 1
4.6027
Chi 2
3.67043
In Ch I
InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1
Mol Wt
152.146
Pmi X
51.0625
Energy
2.9
Sc 3 C
5
Sc 3 P
14
Smiles
C(C(C(CO)(CO)O)O)O
Zagreb
42
37 Flag
37
Chi 3 C
1.00671
Chi 3 P
3.41745
Chi V 0
5.43473
Chi V 1
2.83451
Chi V 2
2.11817
C Count
5
Kappa 1
10
Kappa 2
4
Kappa 3
2.28571
Mol Log P
-2.9447
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.66
Chi 3 Ch
0
Dipole X
-1.1386
Dipole Y
1.23801
Dipole Z
0.91508
Iac Mean
1.44857
In Ch Ikey
SDXWEZQDLHNYFR-SCSAIBSYSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
0.53
Chi V 3 P
1.34081
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
0
Hbd Count
4
Iac Total
31.8687
Jurs Rasa
0.29437
Jurs Rncg
0.20185
Jurs Rncs
9.99226
Jurs Rpcg
0.2918
Jurs Rpcs
0
Jurs Rpsa
0.70562
Jurs Sasa
288.809
Jurs Tasa
85.0172
Jurs Tpsa
203.792
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
35.4937
Shadow Xz
30.2297
Shadow Yz
26.1878
Shadow Nu
1.38615
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2007_3d_all/10471.mol2
Reference
3525, 4177
Chi V 3 Ch
0
Dipole Mag
1.9148
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
42.856
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.8
Kappa 2 Am
3.8451
Kappa 3 Am
2.1724
Num Hdonors
5
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
0
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
-118.775
Jurs Dpsa 3
86.2075
Jurs Fnsa 1
0.70562
Jurs Fnsa 2
-1.37558
Jurs Fnsa 3
-0.27549
Jurs Fpsa 1
0.29437
Jurs Fpsa 2
0.13972
Jurs Fpsa 3
0.02301
Jurs Pnsa 1
203.792
Jurs Pnsa 2
-397.279
Jurs Pnsa 3
-79.5616
Jurs Ppsa 1
85.0172
Jurs Ppsa 3
6.64583
Jurs Wnsa 1
58.857
Jurs Wnsa 2
-114.738
Jurs Wnsa 3
-22.9781
Jurs Wpsa 1
24.5538
Jurs Wpsa 3
1.91937
Num Pi Bonds
0
Admet Psa 2 D
104.077
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
5
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-2.27
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.512
Es Sum Sss Nh
0
Es Sum Ssss C
-1.992
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
5
Admet Alog P98
-2.602
Admet Ext Ppb
-10.6263
Drug Likeness
0.296
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
0
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
1.65061
Shadow Xyfrac
0.64705
Shadow Xzfrac
0.63658
Shadow Yzfrac
0.66176
Strain Energy
2.65
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.068
Molecular Sasa
305.638
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.11324
Shadow Ylength
6.76103
Shadow Zlength
5.85305
Admet Bbb Level
4
Isomeric Smiles
C([C@H](C(CO)(CO)O)O)O
Molecular Savol
264.755
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.41983
Admet Solubility
3.286
Canonical Smiles
C(C(C(CO)(CO)O)O)O
Herb Alias Names
L-Apiitol(3R)-2-(hydroxymethyl)butane-1,2,3,4-tetrolSCHEMBL918481CHEBI:48307(R)-2-(hydroxymethyl)erythritolDTXSID601244592217975-02-5(R)-2-(hydroxymethyl)-1,2,3,4-butanetetrol1,2,3,4-Butanetetrol, 2-(hydroxymethyl)-, (3R)-Q27121134
Minimized Energy
0.25
Molecular Weight
152.070
Molecular Volume
122.79
Molecular Weight
152.146
Molecule Formula
C5H12O5
Num Macro Chains
0
Molecular Formula
C5H12O5
Molecular Formula
C5H12O5
Molecular Formula
C5H12O5
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
194.159
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
1.362
Admet Ext Hepatotoxic
-2.85557
Admet Unknown Alog P98
0
Molecular Surface Area
172.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
101.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.635
Admet Ext Ppb Applicability#Md
10.1332
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9586
Admet Ext Ppb Applicability#Mdpvalue
0.869885
Molecular Fractional Polar Surface Area
0.585
Admet Ext Hepatotoxic Applicability#Md
9.0179
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.447988
Quantitative Estimate Of Drug Likeness（Qed）
0.296