Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36778
- Core Entity Id
- 44076
- Source Entity Count
- 1
- Preferred Name
- Wln: l8vtj
- Name En
- Pubchem Id
- 10403
- Smiles Canonical
- C1CCCC(=O)CCC1
- Molecular Formula
- C8H14O
- Molecular Weight
- 126.1990
- Inchikey
- IIRFCWANHMSDCG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
- Isomeric Smiles
- C1CCCC(=O)CCC1
- Cas Id
- 502-49-8
- Ob Score
- 49.9057
- Mol Logp
- 2.2998
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
WLN: L8VTJ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
WLN: L8VTJ
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wln: L8Vtj
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: l8vtj
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: l8vtj
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
29620_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-07-00-00049 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
502-49-8
Role
alias
Source
HERB_v2
Preferred
No
Name
502-49-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
502-49-8
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1280738
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1280738
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1280738
Role
alias
Source
itcmdb_public
Preferred
No
Name
C109800_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL18737
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL18737
Role
alias
Source
HERB_v2
Preferred
No
Name
CYCLOOCTANONE
Role
alias
Source
HERB_v2
Preferred
No
Name
CYCLOOCTANONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclooctanone
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3060114
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID3060114
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-940-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-940-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-940-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 9475
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 9475
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-9475
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB008888
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z4GO9P8SUZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Z4GO9P8SUZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z4GO9P8SUZ
Role
alias
Source
HERB_v2
Preferred
No
Name
Z4GO9P8SUZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC03860309
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
29620_FLUKA4-07-00-00049 (Beilstein Handbook Reference)502-49-8BRN 1280738C109800_ALDRICHCHEMBL18737CYCLOOCTANONEDTXSID3060114EINECS 207-940-2InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7HNSC 9475NSC-9475SBB008888UNII-Z4GO9P8SUZZ4GO9P8SUZZINC03860309
Cross References
Trusted external identifiers retained for this final record.
Cas
502-49-8
Herb
HBIN048339
Npass
NPC158107
Tcmid
3673636737
Tcmsp
MOL002878
Sym Map
SMIT05047
Pub Chem
10403
Tcmbank
TCMBANKIN058614
Etcm Ingredient
WLN: L8VTJ
Itcmdb Generated
ITX-INGREDIENT-49870FF19A24
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2
Mol Wt
126.199
Cas Id
502-49-8
Smiles
C1CCCC(=O)CCC1
Mol Log P
2.2998
Version
v1,v2
In Ch Ikey
IIRFCWANHMSDCG-UHFFFAOYSA-N
Ob Score
49.9056825849.90568349.906
Suppress
0
Num Hdonors
0
Drug Likeness
0.486
Num Hacceptors
1
Isomeric Smiles
C1CCCC(=O)CCC1
Molecule Weight
126.22
Canonical Smiles
C1CCCC(=O)CCC1
Herb Alias Names
CYCLOOCTANONE502-49-8NSC 9475Z4GO9P8SUZEINECS 207-940-2BRN 1280738NSC-9475UNII-Z4GO9P8SUZCHEMBL18737DTXSID3060114
Molecular Weight
126.100
Molecular Weight
126.2
Molecular Formula
C8H14O
Molecular Formula
C8H14O
Molecular Formula
C8H14O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.486