ITCMDBv1
IngredientID 2796

(2s,3s,4s,5s)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran

C22H28O5

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2796
Core Entity Id
6296
Source Entity Count
1
Preferred Name
(2s,3s,4s,5s)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
Name En
Pubchem Id
11975378
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Molecular Formula
C22H28O5
Molecular Weight
372.4610
Inchikey
JLJAVUZBHSLLJL-WJWAULOUSA-N
Inchi
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Cas Id
53250-50-3
Ob Score
57.1189
Mol Logp
4.8058
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.7280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2S,3S,4S,5S)-2,5-Bis(3,4-Dimethoxyphenyl)-3,4-Dimethyltetrahydrofuran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5S)-2,5-Bis(3,4-Dimethoxyphenyl)-3,4-Dimethyltetrahydrofuran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3s,4s,5s)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3s,4s,5s)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Galbelgin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-oxolane
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
HERB_v2
Preferred
No
Name
10569-12-7
Role
alias
Source
HERB_v2
Preferred
No
Name
10569-12-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762657
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762657
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50021522
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50021522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL56917
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL56917
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galbelgin
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9884
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9884
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydro-2alpha,5beta-bis(3,4-dimethoxyphenyl)-3beta,4alpha-dimethylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydro-2alpha,5beta-bis(3,4-dimethoxyphenyl)-3beta,4alpha-dimethylfuran
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Galbelgin(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-oxolane(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane10569-12-72,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furanAKOS040762657BDBM50021522CHEMBL56917GalbelginHY-N9884Tetrahydro-2alpha,5beta-bis(3,4-dimethoxyphenyl)-3beta,4alpha-dimethylfuran

Cross References

Trusted external identifiers retained for this final record.

Cas
53250-50-3
Herb
HBIN006722
Npass
NPC57268
Tcmsp
MOL000314
Sym Map
SMIT02938
Pub Chem
11975378
Tcmbank
TCMBANKIN001398

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1
Mol Wt
372.4610000000001
Cas Id
53250-50-3
Mol Log P
4.805800000000005
Version
v1,v2
In Ch Ikey
JLJAVUZBHSLLJL-WJWAULOUSA-N
Ob Score
57.1189216857.11892257.119
Suppress
0
Num Hdonors
0
Drug Likeness
0.728
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Molecule Weight
372.5
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Herb Alias Names
Galbelgin10569-12-7CHEMBL56917(2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane(-)-GalbelginTetrahydro-2alpha,5beta-bis(3,4-dimethoxyphenyl)-3beta,4alpha-dimethylfuran2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furanHY-N9884BDBM50021522AKOS040762657
Molecular Weight
432.51
Molecular Formula
C24H32O7
Molecular Formula
C22H28O5
Num Rotatable Bonds
6