Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38359
- Core Entity Id
- 64052
- Source Entity Count
- 1
- Preferred Name
- 1,3-dimethoxy-5-(2-phenylethyl)benzene
- Name En
- Pubchem Id
- 10538117
- Smiles Canonical
- COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
- Molecular Formula
- C16H18O2
- Molecular Weight
- 242.3180
- Inchikey
- PBHUJCQHJCTMDJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
- Isomeric Smiles
- COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
- Cas Id
- Ob Score
- 70.7946
- Mol Logp
- 3.4890
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Dimethoxy-5-(2-Phenylethyl)Benzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3-Dimethoxy-5-(2-Phenylethyl)Benzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-dimethoxy-5-(2-phenylethyl)benzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dimethoxy-5-(2-phenylethyl)benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dimethoxy-5-(2-phenylethyl)benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dimethoxy-5-(2-phenylethyl)benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-Dimethoxybibenzyl (8)
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethoxybibenzyl (8)
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dimethoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dimethoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
78916-50-4
Role
alias
Source
HERB_v2
Preferred
No
Name
78916-50-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM246490
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM246490
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195309
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195309
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70441466
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70441466
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1972535
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1972535
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-Dimethoxybibenzyl (8)3,5-dimethoxybibenzyl78916-50-4BDBM246490Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-CHEBI:195309DTXSID70441466SCHEMBL1972535
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001206
Npass
NPC299759
Tcmsp
MOL005764
Sym Map
SMIT07476
Pub Chem
10538117
Tcmbank
TCMBANKIN016142
Etcm Ingredient
1,3-dimethoxy-5-(2-phenylethyl)benzene
Itcmdb Generated
ITX-INGREDIENT-9D7EABCAC095
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
Mol Wt
242.318
Mol Log P
3.489000000000002
Version
v1,v2
In Ch Ikey
PBHUJCQHJCTMDJ-UHFFFAOYSA-N
Ob Score
70.79457870.7945784470.795
Suppress
0
Num Hdonors
0
Drug Likeness
0.799
Num Hacceptors
2
Isomeric Smiles
COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
Molecule Weight
242.34
Canonical Smiles
COC1=CC(=CC(=C1)CCC2=CC=CC=C2)OC
Herb Alias Names
Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-3,5-dimethoxybibenzyl78916-50-43,5-Dimethoxybibenzyl (8)SCHEMBL1972535DTXSID70441466CHEBI:195309BDBM246490
Molecular Weight
242.130
Molecular Weight
242.34
Molecular Formula
C16H18O2
Molecular Formula
C16H18O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.854
Quantitative Estimate Of Drug Likeness（Qed）
0.799