ITCMDBv1
IngredientID 6503

5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran

C20H22O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6503
Core Entity Id
10406
Source Entity Count
1
Preferred Name
5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran
Name En
Pubchem Id
176929
Smiles Canonical
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC
Molecular Formula
C20H22O5
Molecular Weight
342.3910
Inchikey
PFOARMALXZGCHY-UHFFFAOYSA-N
Inchi
InChI=1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC
Cas Id
Ob Score
Mol Logp
4.0505
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
7
Drug Likeness
0.7020
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5-(3''-Hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl) benzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl)benzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
锈色安息香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIU SE AN XI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ferruginous Snowbell*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17375-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
17375-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(3,4-Dimethoxyphenyl)-7-methoxybenzofuran-5-yl]-1-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(3,4-Dimethoxyphenyl)-7-methoxybenzofuran-5-yl]-1-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3634694
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3634694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2092142
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID2092142
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50169651
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50169651
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoegonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoegonol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5-(3''-Hydroxypropyl)-7-methoxy-2-(3',4'-dimethoxyphenyl) benzofuran锈色安息香XIU SE AN XI XIANGFerruginous Snowbell*17375-66-52-(3,4-Dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propan-1-ol3-[2-(3,4-Dimethoxyphenyl)-7-methoxybenzofuran-5-yl]-1-propanol3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol5-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-7-methoxy-CHEMBL3634694DTXCID2092142DTXSID50169651Homoegonol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011033
Npass
NPC60211
Tcmid
10663
Pub Chem
176929
Tcmbank
TCMBANKIN030230TCMBANKIN033554
Itcmdb Generated
ITX-INGREDIENT-D515B21B239E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O5/c1-22-16-7-6-14(11-18(16)23-2)17-12-15-9-13(5-4-8-21)10-19(24-3)20(15)25-17/h6-7,9-12,21H,4-5,8H2,1-3H3
Mol Wt
342.3910000000001
Smiles
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC
Mol Log P
4.050500000000002
In Ch Ikey
PFOARMALXZGCHY-UHFFFAOYSA-N
Tcm Name
锈色安息香
Tcm Name2
XIU SE AN XI XIANG
Mol2 Path
/TCM_database/2007_3d_all/10664.mol2
Reference
5100
Num Hdonors
1
Tcm Name En
Ferruginous Snowbell*
Drug Likeness
0.702
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCO)OC)OC
Herb Alias Names
Homoegonol17375-66-53-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propan-1-olDTXSID501696515-Benzofuranpropanol, 2-(3,4-dimethoxyphenyl)-7-methoxy-2-(3,4-Dimethoxyphenyl)-5-(3-hydroxypropyl)-7-methoxybenzofuran3-[2-(3,4-Dimethoxyphenyl)-7-methoxybenzofuran-5-yl]-1-propanol3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propan-1-olCHEMBL3634694DTXCID2092142
Molecular Weight
342.4 g/mol
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
7