Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4223
- Core Entity Id
- 7881
- Source Entity Count
- 1
- Preferred Name
- Zinc02034518
- Name En
- Pubchem Id
- 11716
- Smiles Canonical
- CC(C=C)O
- Molecular Formula
- C4H8O
- Molecular Weight
- 72.1070
- Inchikey
- MKUWVMRNQOOSAT-BYPYZUCNSA-N
- Inchi
- InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
- Isomeric Smiles
- CC(C=C)O
- Cas Id
- 598-32-3
- Ob Score
- 57.5700
- Mol Logp
- 0.5532
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zinc02034518
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-buten-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-buten-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-buten-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-buten-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ZINC02034518
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc02034518
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc02034518
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc02034518
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-3-buten-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-buten-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-but-3-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-but-3-en-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-but-3-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-3-buten-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-3-buten-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-but-3-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-but-3-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Buten-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Buten-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-propenol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-propenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-2-ol, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-2-ol, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Butene-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butene-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-1-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-1-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
598-32-3
Role
alias
Source
HERB_v2
Preferred
No
Name
598-32-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6118-13-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6118-13-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40426447
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40426447
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01320812
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01320812
Role
alias
Source
HERB_v2
Preferred
No
Name
MKUWVMRNQOOSAT-BYPYZUCNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MKUWVMRNQOOSAT-BYPYZUCNSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl vinyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl vinylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Propenol, 1-methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propenol, 1-methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
but-3-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
but-3-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-buten-2-ol(2S)-3-buten-2-ol(2S)-but-3-en-2-ol(s)-3-buten-2-ol(s)-but-3-en-2-ol1-Buten-3-ol1-Methyl-2-propenol3-Buten-2-ol, (2S)-3-Butene-2-ol3-Hydroxy-1-butene598-32-36118-13-4DTXSID40426447MFCD01320812MKUWVMRNQOOSAT-BYPYZUCNSA-NMethyl vinyl carbinolMethyl vinylcarbinolPropenol, 1-methylbut-3-en-2-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
598-32-3
Herb
HBIN008347HBIN048949
Tcmsp
MOL009302
Sym Map
SMIT10452
Tcm Id
8172
Pub Chem
117166999790
Tcmbank
TCMBANKIN013378TCMBANKIN029417
Etcm Ingredient
3-buten-2-ol
Itcmdb Generated
ITX-INGREDIENT-08E1EB04592E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3/t4-/m0/s1
Mol Wt
72.107
Cas Id
598-32-3
Smiles
CC(C=C)O
Mol Log P
0.5531999999999999
Version
v1,v2
In Ch Ikey
MKUWVMRNQOOSAT-BYPYZUCNSA-NMKUWVMRNQOOSAT-UHFFFAOYSA-N
Ob Score
57.5757.5704998257.5705
Suppress
0
Num Hdonors
1
Drug Likeness
0.448
Num Hacceptors
1
Isomeric Smiles
CC(C=C)OC[C@@H](C=C)O
Molecule Weight
72.12
Canonical Smiles
CC(C=C)O
Herb Alias Names
598-32-3but-3-en-2-ol1-Buten-3-olMethyl vinylcarbinol3-Butene-2-ol3-Hydroxy-1-butenePropenol, 1-methylMethyl vinyl carbinol1-Methyl-2-propenol
Molecular Weight
72.060
Molecular Weight
72.11
Molecular Formula
C4H8O
Molecular Formula
C4H8O
Molecular Formula
C4H8O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.088
Quantitative Estimate Of Drug Likeness（Qed）
0.448