Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40069
- Core Entity Id
- 79786
- Source Entity Count
- 1
- Preferred Name
- 1-thiocyanato-2-hydroxy-3-butene
- Name En
- Pubchem Id
- 157483
- Smiles Canonical
- C=CC(CSC#N)O
- Molecular Formula
- C5H7NOS
- Molecular Weight
- 129.1840
- Inchikey
- WPRSYXIOJJRNKW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H7NOS/c1-2-5(7)3-8-4-6/h2,5,7H,1,3H2
- Isomeric Smiles
- C=CC(CSC#N)O
- Cas Id
- 79157-67-8
- Ob Score
- 57.7777
- Mol Logp
- 0.7476
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Thiocyanato-2-Hydroxy-3-Butene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Thiocyanato-2-hydroxy-3-butene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-thiocyanato-2-hydroxy-3-butene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-thiocyanato-2-hydroxy-3-butene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-thiocyanato-2-hydroxy-3-butene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大青叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA QING YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indigo-coloured Woad Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-thiocyanatobut-3-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-thiocyanatobut-3-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxybut-3-en-1-yl thiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybut-3-en-1-yl thiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-butenyl thiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-butenyl thiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
79157-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
79157-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501000319
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501000319
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8460181
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8460181
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiocyanic acid, 2-hydroxy-3-butenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiocyanic acid, 2-hydroxy-3-butenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
C5H7NOS
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-thiocyano-2-hydroxy-3-butene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大青叶DA QING YEIndigo-coloured Woad Leaf1-thiocyanatobut-3-en-2-ol2-Hydroxybut-3-en-1-yl thiocyanate2-hydroxy-3-butenyl thiocyanate79157-67-8DTXSID501000319SCHEMBL8460181Thiocyanic acid, 2-hydroxy-3-butenyl esterC5H7NOS1-thiocyano-2-hydroxy-3-butene
Cross References
Trusted external identifiers retained for this final record.
Cas
79157-67-8
Herb
HBIN003345HBIN003346
Tcmid
2131832061
Tcmsp
MOL001784
Sym Map
SMIT00477
Pub Chem
157483
Tcmbank
TCMBANKIN013943TCMBANKIN058023
Etcm Ingredient
1-thiocyanato-2-hydroxy-3-butene
Itcmdb Generated
ITX-INGREDIENT-D793B31B849DITX-INGREDIENT-EBFF14FBD2E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H7NOS/c1-2-5(7)3-8-4-6/h2,5,7H,1,3H2
Mol Wt
129.184
Cas Id
79157-67-8
Smiles
C=CC(CSC#N)O
Mol Log P
0.7475799999999999
Version
v1,v2
In Ch Ikey
WPRSYXIOJJRNKW-UHFFFAOYSA-N
Ob Score
57.777666857.778
Suppress
0
Tcm Name
大青叶
Tcm Name2
DA QING YE
Mol2 Path
/TCM_database/2007_3d_all/21334.mol2
Reference
2
Num Hdonors
1
Tcm Name En
Indigo-coloured Woad Leaf
Drug Likeness
0.451
Num Hacceptors
3
Isomeric Smiles
C=CC(CSC#N)O
Molecule Weight
129.2
Canonical Smiles
C=CC(CSC#N)O
Herb Alias Names
1-thiocyanatobut-3-en-2-ol79157-67-8Thiocyanic acid, 2-hydroxy-3-butenyl esterSCHEMBL84601812-hydroxy-3-butenyl thiocyanateDTXSID5010003192-Hydroxybut-3-en-1-yl thiocyanate
Molecular Weight
129.020
Molecular Weight
129.18
Molecule Formula
C5H7NOS
Molecular Formula
C5H7NOS
Molecular Formula
C5H7NOS
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.696
Quantitative Estimate Of Drug Likeness（Qed）
0.451