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
- 38358
- Core Entity Id
- 64044
- Source Entity Count
- 1
- Preferred Name
- 1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
- Name En
- Pubchem Id
- 15693460
- Smiles Canonical
- COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC
- Molecular Formula
- C17H20O3
- Molecular Weight
- 272.3440
- Inchikey
- JKLWPFRFUHSWOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H20O3/c1-18-15-6-4-5-13(9-15)7-8-14-10-16(19-2)12-17(11-14)20-3/h4-6,9-12H,7-8H2,1-3H3
- Isomeric Smiles
- COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC
- Cas Id
- Ob Score
- 63.2090
- Mol Logp
- 3.4976
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.8050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3-Dimethoxy-5-[2-(3-Methoxyphenyl)Ethyl]Benzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-dimethoxy-5-(2-(3-methoxyphenyl)ethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-dimethoxy-5-(2-(3-methoxyphenyl)ethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
101330-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
101330-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',5-Trimethoxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
33'5-Trimethoxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444998
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL444998
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1975466
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1975466
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-dimethoxy-5-(2-(3-methoxyphenyl)ethyl)benzene101330-71-63,3',5-Trimethoxybibenzyl33'5-TrimethoxybibenzylCHEMBL444998SCHEMBL1975466
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001205
Npass
NPC2682
Tcmid
21884
Tcmsp
MOL005762
Sym Map
SMIT07474
Pub Chem
15693460
Tcmbank
TCMBANKIN036006
Etcm Ingredient
1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene
Itcmdb Generated
ITX-INGREDIENT-535E3116CFDD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H20O3/c1-18-15-6-4-5-13(9-15)7-8-14-10-16(19-2)12-17(11-14)20-3/h4-6,9-12H,7-8H2,1-3H3
Mol Wt
272.344
Mol Log P
3.497600000000002
Version
v1,v2
In Ch Ikey
JKLWPFRFUHSWOA-UHFFFAOYSA-N
Ob Score
63.20963.20915763.20915724
Suppress
0
Num Hdonors
0
Drug Likeness
0.805
Num Hacceptors
3
Isomeric Smiles
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC
Molecule Weight
272.37
Canonical Smiles
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)OC
Herb Alias Names
3,3',5-Trimethoxybibenzyl1,3-dimethoxy-5-(2-(3-methoxyphenyl)ethyl)benzene33'5-TrimethoxybibenzylCHEMBL444998SCHEMBL1975466101330-71-6
Molecular Weight
272.140
Molecular Weight
272.37
Molecular Formula
C17H20O3
Molecular Formula
C17H20O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.860
Quantitative Estimate Of Drug Likeness（Qed）
0.805