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
- 2202
- Core Entity Id
- 5637
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-butanol-1-ol
- Name En
- Pubchem Id
- 53684422
- Smiles Canonical
- CCC(C)C(O)O
- Molecular Formula
- C5H12O2
- Molecular Weight
- 104.1490
- Inchikey
- BIWVHGWGBMHTTP-SCSAIBSYSA-N
- Inchi
- InChI=1S/C5H12O2/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3/t4-/m1/s1
- Isomeric Smiles
- CC[C@@H](C)C(O)O
- Cas Id
- Ob Score
- 84.2170
- Mol Logp
- 0.3432
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-Butanol-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl-Butanol-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-butanol-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-butanol-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-butanol-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-butanol-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
SCHEMBL2946881
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2946881
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL2946881
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006032
Tcmsp
MOL010756
Sym Map
SMIT11752
Pub Chem
53684422
Tcmbank
TCMBANKIN009297
Etcm Ingredient
2-methyl-butanol-1-ol
Itcmdb Generated
ITX-INGREDIENT-A7689DAFD6C0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H12O2/c1-3-4(2)5(6)7/h4-7H,3H2,1-2H3/t4-/m1/s1
Mol Wt
104.149
Mol Log P
0.3432
Version
v1,v2
In Ch Ikey
BIWVHGWGBMHTTP-SCSAIBSYSA-N
Ob Score
84.21784.21704584.21704522
Suppress
0
Num Hdonors
2
Drug Likeness
0.496
Num Hacceptors
2
Isomeric Smiles
CC[C@@H](C)C(O)O
Molecule Weight
104.17
Canonical Smiles
CCC(C)C(O)O
Herb Alias Names
SCHEMBL2946881
Molecular Weight
104.080
Molecular Weight
104.17
Molecular Formula
C5H12O2
Molecular Formula
C5H12O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.496