ITCMDBv1
IngredientID 6504

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

C19H18O5

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Herb: 4Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6504
Core Entity Id
10407
Source Entity Count
1
Preferred Name
5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran
Name En
Pubchem Id
485186
Smiles Canonical
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
Molecular Formula
C19H18O5
Molecular Weight
326.3480
Inchikey
VOLZBKQSLGCZGC-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
Isomeric Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
Cas Id
Ob Score
Mol Logp
3.7620
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.7730
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'-methylenedioxyphenyl)benzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-(3''-hydroxypropyl)-7-methoxy-2-(3',4'-methylenedioxyphenyl)benzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-(benzo[d][1,3]dioxol-5-yl)-7-methoxybenzofuran-5-yl)propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-(benzo[d][1,3]dioxol-5-yl)-7-methoxybenzofuran-5-yl)propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-7-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-7-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
530-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
530-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69558
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69558
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470981
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470981
Role
alias
Source
itcmdb_public
Preferred
No
Name
Egonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Egonol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanol3-(2-(benzo[d][1,3]dioxol-5-yl)-7-methoxybenzofuran-5-yl)propan-1-ol3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol5-(3-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-7-methoxy-530-22-3CHEBI:69558CHEMBL470981Egonol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011034
Npass
NPC99968
Tcmid
10664
Pub Chem
485186
Tcmbank
TCMBANKIN034392

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3
Mol Wt
326.3480000000001
Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
Mol Log P
3.762000000000003
In Ch Ikey
VOLZBKQSLGCZGC-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.773
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
Canonical Smiles
COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO
Herb Alias Names
Egonol530-22-33-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-olCHEBI:695582-(1,3-Benzodioxol-5-yl)-7-methoxy-5-benzofuranpropanolCHEMBL4709815-(3-Hydroxypropyl)-7-methoxy-2-(3,4-methylenedioxyphenyl)benzofuran5-Benzofuranpropanol, 2-(1,3-benzodioxol-5-yl)-7-methoxy-3-(2-(benzo[d][1,3]dioxol-5-yl)-7-methoxybenzofuran-5-yl)propan-1-ol
Molecular Weight
326.3 g/mol
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Num Rotatable Bonds
5