ITCMDBv1
IngredientID 5523

4-[(2r,3s,4s,5s)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol

C20H22O5

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Herb: 2Ingredient: 1Target: 8Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5523
Core Entity Id
9330
Source Entity Count
1
Preferred Name
4-[(2r,3s,4s,5s)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol
Name En
Pubchem Id
10088741
Smiles Canonical
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
Molecular Formula
C20H22O5
Molecular Weight
342.3910
Inchikey
JPDORDSJPIKURD-UAFHBQARSA-N
Inchi
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
Cas Id
55890-25-0
Ob Score
8.5300
Mol Logp
4.2143
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.9050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4-[(2R,3S,4S,5S)-5-(1,3-Benzodioxol-5-Yl)-3,4-Dimethyl-2-Tetrahydrofuranyl]-2-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(2r,3s,4s,5s)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[(2r,3s,4s,5s)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-((2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-oxolan-2-yl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
55890-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
55890-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Austrobailignan 7
Role
alias
Source
HERB_v2
Preferred
No
Name
Austrobailignan 7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Austrobailignin
Role
alias
Source
HERB_v2
Preferred
No
Name
Austrobailignin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175347
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175347
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3896728
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3896728
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801316321
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801316321
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12604782
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12604782
Role
alias
Source
itcmdb_public
Preferred
No
Name
YC8Z7CAH3U
Role
alias
Source
itcmdb_public
Preferred
No
Name
YC8Z7CAH3U
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-((2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenol4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-oxolan-2-yl]-2-methoxy-phenol4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol55890-25-0Austrobailignan 7AustrobailigninCHEBI:175347CHEMBL3896728DTXSID801316321SCHEMBL12604782YC8Z7CAH3U

Cross References

Trusted external identifiers retained for this final record.

Cas
55890-25-0
Herb
HBIN009886
Npass
NPC228469
Tcmsp
MOL009242
Sym Map
SMIT10402
Pub Chem
10088741
Tcmbank
TCMBANKIN020296
Etcm Ingredient
4-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-2-tetrahydrofuranyl]-2-methoxyphenol
Itcmdb Generated
ITX-INGREDIENT-ACDE630E5840

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1
Mol Wt
342.391
Cas Id
55890-25-0
Mol Log P
4.214300000000004
Version
v1,v2
In Ch Ikey
JPDORDSJPIKURD-UAFHBQARSA-N
Ob Score
8.538.530313658.530314
Suppress
0
Num Hdonors
1
Drug Likeness
0.905
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
Molecule Weight
342.42
Canonical Smiles
CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C
Herb Alias Names
Austrobailignan 755890-25-04-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenolAustrobailignin4-((2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenolYC8Z7CAH3UCHEMBL3896728SCHEMBL12604782CHEBI:175347DTXSID801316321
Molecular Weight
342.150
Molecular Weight
342.39
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Molecular Formula
C20H22O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.293
Quantitative Estimate Of Drug Likeness（Qed）
0.905