Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1735
- Core Entity Id
- 5118
- Source Entity Count
- 1
- Preferred Name
- 2-c-methyl-d-erythritol
- Name En
- Pubchem Id
- 11400799
- Smiles Canonical
- CC(CO)(C(CO)O)O
- Molecular Formula
- C5H12O4
- Molecular Weight
- 136.1470
- Inchikey
- HGVJFBSSLICXEM-UHNVWZDZSA-N
- Inchi
- InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m1/s1
- Isomeric Smiles
- C[C@](CO)([C@@H](CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9171
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-C-Methyl-D-erythritol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-C-Methyl-D-erythritol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-c-methyl-d-erythritol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-c-methyl-d-erythritol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
莳萝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LUO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dill Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R)-2-Methylbutane-1,2,3,4-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-Methylbutane-1,2,3,4-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-Methylbutane-1,2,3,4-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-2-Methylbutane-1,2,3,4-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,?3R)?-2-?Methyl-1,?2,?3,?4-?butanetetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,?3R)?-2-?Methyl-1,?2,?3,?4-?butanetetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
1006917-22-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1006917-22-1
Role
alias
Source
HERB_v2
Preferred
No
Name
58698-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
58698-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60415454
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60415454
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70464635
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70464635
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL346603
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL346603
Role
alias
Source
itcmdb_public
Preferred
No
Name
[R-(R*,S*)]-2-Methyl-1,2,3,4-butanetetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
[R-(R*,S*)]-2-Methyl-1,2,3,4-butanetetrol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
莳萝子SHI LUO ZIDill Fruit(2S,3R)-2-Methylbutane-1,2,3,4-tetraol(2S,3R)-2-Methylbutane-1,2,3,4-tetrol(2S,?3R)?-2-?Methyl-1,?2,?3,?4-?butanetetrol1006917-22-158698-37-6DTXCID60415454DTXSID70464635SCHEMBL346603[R-(R*,S*)]-2-Methyl-1,2,3,4-butanetetrol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005463
Tcmid
14412
Pub Chem
11400799138113829
Tcmbank
TCMBANKIN047126
Etcm Ingredient
2-C-Methyl-D-erythritol
Itcmdb Generated
ITX-INGREDIENT-1B6A1F7F08B4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m1/s1
Mol Wt
136.147
Mol Log P
-1.9171
In Ch Ikey
HGVJFBSSLICXEM-UHNVWZDZSA-N
Tcm Name
莳萝子
Tcm Name2
SHI LUO ZI
Mol2 Path
/TCM_database/2007_3d_all/14419.mol2
Reference
4177
Num Hdonors
4
Tcm Name En
Dill Fruit
Drug Likeness
0.364
Num Hacceptors
4
Isomeric Smiles
C[C@](CO)([C@@H](CO)O)O
Canonical Smiles
CC(CO)(C(CO)O)O
Herb Alias Names
58698-37-6(2S,3R)-2-Methylbutane-1,2,3,4-tetrolDTXSID70464635(2S,3R)-2-Methylbutane-1,2,3,4-tetraol1006917-22-1(2S,?3R)?-2-?Methyl-1,?2,?3,?4-?butanetetrol[R-(R*,S*)]-2-Methyl-1,2,3,4-butanetetrolSCHEMBL346603DTXCID60415454
Molecular Weight
136.070
Molecular Weight
136.15 g/mol
Molecular Formula
C5H12O4
Molecular Formula
C5H12O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.364