Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6320
- Core Entity Id
- 10205
- Source Entity Count
- 1
- Preferred Name
- 4-phenylundecane
- Name En
- Pubchem Id
- 20654
- Smiles Canonical
- CCCCCCCC(CCC)C1=CC=CC=C1
- Molecular Formula
- C17H28
- Molecular Weight
- 232.4110
- Inchikey
- NSQAXMRLBNXEHK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H28/c1-3-5-6-7-9-13-16(12-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3
- Isomeric Smiles
- CCCCCCCC(CCC)C1=CC=CC=C1
- Cas Id
- 4536-86-1
- Ob Score
- 3.3807
- Mol Logp
- 5.9308
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Phenylundecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Phenylundecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-phenylundecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-phenylundecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-phenylundecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1-Propyloctyl)benzene #
Role
alias
Source
HERB_v2
Preferred
No
Name
(1-Propyloctyl)benzene #
Role
alias
Source
TCMBank
Preferred
No
Name
(1-Propyloctyl)benzene #
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Phenylundecane
Role
alias
Source
TCMBank
Preferred
No
Name
4536-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4536-86-1
Role
alias
Source
TCMBank
Preferred
No
Name
4536-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2GQ3
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028110578
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, (1-propyloctyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, (1-propyloctyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene,(1-propyloctyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK1D7702
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID001013107
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID001013107
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80874983
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80874983
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSQAXMRLBNXEHK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Undecane, 4-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecane, 4-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Undecane, 4-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
undecan-4-ylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
undecan-4-ylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
undecan-4-ylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1-Propyloctyl)benzene #4536-86-1AC1L2GQ3AKOS028110578Benzene, (1-propyloctyl)-Benzene,(1-propyloctyl)-CTK1D7702DTXCID001013107DTXSID80874983NSQAXMRLBNXEHK-UHFFFAOYSA-NUndecane, 4-phenyl-undecan-4-ylbenzene
Cross References
Trusted external identifiers retained for this final record.
Cas
4536-86-1
Herb
HBIN010821
Npass
NPC3105
Tcmid
17124
Tcmsp
MOL011465
Sym Map
SMIT00814
Pub Chem
20654
Tcmbank
TCMBANKIN034798
Etcm Ingredient
4-Phenylundecane
Itcmdb Generated
ITX-INGREDIENT-5838CE1BB212
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H28/c1-3-5-6-7-9-13-16(12-4-2)17-14-10-8-11-15-17/h8,10-11,14-16H,3-7,9,12-13H2,1-2H3
Mol Wt
232.411
Cas Id
4536-86-1
Smiles
CCCCCCCC(CCC)C1=CC=CC=C1
Mol Log P
5.930800000000006
Version
v1,v2
In Ch Ikey
NSQAXMRLBNXEHK-UHFFFAOYSA-N
Ob Score
3.3807028523.3807033.381
Suppress
0
Num Hdonors
0
Drug Likeness
0.463
Num Hacceptors
0
Isomeric Smiles
CCCCCCCC(CCC)C1=CC=CC=C1
Molecule Weight
232.45
Canonical Smiles
CCCCCCCC(CCC)C1=CC=CC=C1
Herb Alias Names
Benzene, (1-propyloctyl)-4536-86-1undecan-4-ylbenzeneUndecane, 4-phenyl-DTXSID80874983Benzene,(1-propyloctyl)-(Undecan-4-yl)benzene(1-Propyloctyl)benzene #DTXCID001013107
Molecular Weight
232.220
Molecular Weight
232.4
Molecule Formula
C17H28
Molecular Formula
C17H28
Molecular Formula
C17H28
Molecular Formula
C17H28
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.125
Quantitative Estimate Of Drug Likeness（Qed）
0.463