Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5207
- Core Entity Id
- 8975
- Source Entity Count
- 1
- Preferred Name
- (3r)-3-methylpentan-1-ol
- Name En
- Pubchem Id
- 6999792
- Smiles Canonical
- CCC(C)CCO
- Molecular Formula
- C6H14O
- Molecular Weight
- 102.1770
- Inchikey
- IWTBVKIGCDZRPL-ZCFIWIBFSA-N
- Inchi
- InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
- Isomeric Smiles
- CC[C@@H](C)CCO
- Cas Id
- 589-35-5
- Ob Score
- 36.4380
- Mol Logp
- 1.4149
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R)-3-Methylpentan-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3R)-3-Methylpentan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3R)-3-methylpentan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R)-3-methylpentan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3r)-3-methylpentan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r)-3-methylpentan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-3-methyl-pentan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-3-methyl-pentan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
IWTBVKIGCDZRPL-ZCFIWIBFSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IWTBVKIGCDZRPL-ZCFIWIBFSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8998657
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8998657
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02034637
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(r)-3-methyl-pentan-1-olIWTBVKIGCDZRPL-ZCFIWIBFSA-NSCHEMBL8998657ZINC02034637
Cross References
Trusted external identifiers retained for this final record.
Cas
589-35-5
Herb
HBIN009509
Tcmsp
MOL002889
Sym Map
SMIT05057
Pub Chem
6999792
Tcmbank
TCMBANKIN021943
Etcm Ingredient
(3R)-3-methylpentan-1-ol
Itcmdb Generated
ITX-INGREDIENT-8CE4C523472F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3/t6-/m1/s1
Mol Wt
102.177
Cas Id
589-35-5
Mol Log P
1.4149
Version
v1,v2
In Ch Ikey
IWTBVKIGCDZRPL-ZCFIWIBFSA-N
Ob Score
36.43836.4384588236.438459
Suppress
0
Num Hdonors
1
Drug Likeness
0.571
Num Hacceptors
1
Isomeric Smiles
CC[C@@H](C)CCO
Molecule Weight
102.2
Canonical Smiles
CCC(C)CCO
Herb Alias Names
(r)-3-methyl-pentan-1-olSCHEMBL8998657IWTBVKIGCDZRPL-ZCFIWIBFSA-N
Molecular Weight
102.100
Molecular Weight
102.17
Molecular Formula
C6H14O
Molecular Formula
C6H14O
Molecular Formula
C6H14O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.571