Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1893
- Core Entity Id
- 5291
- Source Entity Count
- 1
- Preferred Name
- 2-heptanol,3-methyl
- Name En
- Pubchem Id
- 35784
- Smiles Canonical
- CCCCC(C)C(C)O
- Molecular Formula
- C8H18O
- Molecular Weight
- 130.2310
- Inchikey
- SZERMVMTUUAYML-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3
- Isomeric Smiles
- CCCCC(C)C(C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1935
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Heptanol,3-methyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-heptanol,3-methyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-heptanol,3-methyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Heptanol, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptanol, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYL-2-HEPTANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYL-2-HEPTANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylheptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylheptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
31367-46-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
31367-46-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90871367
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90871367
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA05000479
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA05000479
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC92762
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC92762
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1657122
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1657122
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Heptanol, 3-methyl-3-METHYL-2-HEPTANOL3-methylheptan-2-ol31367-46-1DTXSID90871367LMFA05000479NSC92762SCHEMBL1657122
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005661
Npass
NPC209182
Tcmid
40601
Pub Chem
35784
Tcmbank
TCMBANKIN030414
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H18O/c1-4-5-6-7(2)8(3)9/h7-9H,4-6H2,1-3H3
Mol Wt
130.231
Smiles
CCCCC(C)C(C)O
Mol Log P
2.193500000000001
In Ch Ikey
SZERMVMTUUAYML-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.618
Num Hacceptors
1
Isomeric Smiles
CCCCC(C)C(C)O
Canonical Smiles
CCCCC(C)C(C)O
Herb Alias Names
3-METHYL-2-HEPTANOL3-methylheptan-2-ol31367-46-12-Heptanol, 3-methyl-3-methyl-heptan-2-olNSC92762NSC 92762SCHEMBL1657122DTXSID90871367LMFA05000479
Molecular Weight
130.23 g/mol
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Num Rotatable Bonds
4