Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2148
- Core Entity Id
- 5576
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-3-butene-1-ol
- Name En
- Pubchem Id
- 94292
- Smiles Canonical
- CC(CO)C=C
- Molecular Formula
- C5H10O
- Molecular Weight
- 86.1340
- Inchikey
- NVGOATMUHKIQQG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3
- Isomeric Smiles
- CC(CO)C=C
- Cas Id
- 4516-90-9
- Ob Score
- 80.8816
- Mol Logp
- 0.8008
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-3-Butene-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-3-Butene-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-3-butene-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-3-butene-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-3-butene-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-3-butene-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-hydroxy-2-methyl-3-butene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2-methyl-3-butene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-3-buten-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-3-buten-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-but-3-en-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylbut-3-en-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-1-ol, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-1-ol, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4516-90-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4516-90-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10812035
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10812035
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00863410
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00863410
Role
alias
Source
itcmdb_public
Preferred
No
Name
NVGOATMUHKIQQG-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
NVGOATMUHKIQQG-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-hydroxy-2-methyl-3-butene2-Methyl-3-buten-1-ol2-methyl-but-3-en-1-ol2-methylbut-3-en-1-ol3-Buten-1-ol, 2-methyl-4516-90-9DTXCID10812035DTXSID00863410NVGOATMUHKIQQG-UHFFFAOYSA-
Cross References
Trusted external identifiers retained for this final record.
Cas
4516-90-9
Herb
HBIN005966
Npass
NPC307989
Tcmsp
MOL007522
Sym Map
SMIT08937
Pub Chem
94292
Tcmbank
TCMBANKIN029080
Etcm Ingredient
2-methyl-3-butene-1-ol
Itcmdb Generated
ITX-INGREDIENT-3747F1F658BD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3
Mol Wt
86.134
Cas Id
4516-90-9
Smiles
CC(CO)C=C
Mol Log P
0.8008
Version
v1,v2
In Ch Ikey
NVGOATMUHKIQQG-UHFFFAOYSA-N
Ob Score
80.8816495680.8816580.882
Suppress
0
Num Hdonors
1
Drug Likeness
0.493
Num Hacceptors
1
Isomeric Smiles
CC(CO)C=C
Molecule Weight
86.15
Canonical Smiles
CC(CO)C=C
Herb Alias Names
2-Methyl-3-buten-1-ol2-methylbut-3-en-1-ol4516-90-93-Buten-1-ol, 2-methyl-2-methyl-but-3-en-1-olNVGOATMUHKIQQG-UHFFFAOYSA-DTXSID008634101-hydroxy-2-methyl-3-buteneDTXCID10812035
Molecular Weight
86.070
Molecular Weight
86.13
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Molecular Formula
C5H10O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.493