ITCMDBv1
IngredientID 5485

4-[(1r,3ar,4r,6ar)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol

C22H26O8

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5485
Core Entity Id
9288
Source Entity Count
1
Preferred Name
4-[(1r,3ar,4r,6ar)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol
Name En
Pubchem Id
11796268
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
Molecular Formula
C22H26O8
Molecular Weight
418.4420
Inchikey
KOWMJRJXZMEZLD-WJWAULOUSA-N
Inchi
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
Cas Id
Ob Score
3.2917
Mol Logp
3.2074
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.7380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
4-[(1R,3Ar,4R,6Ar)-4-(4-Hydroxy-3,5-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-[(1R,3Ar,4R,6Ar)-4-(4-Hydroxy-3,5-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan-1-Yl]-2,6-Dimethoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(1R,3aR,4R,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(1R,3aR,4R,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(1r,3ar,4r,6ar)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[(1r,3ar,4r,6ar)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-Diasyringaresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Diasyringaresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1R,3aR,4R,6aR)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0891154
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0891154
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12049
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12049
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Diasyringaresinol4-[(1R,3aR,4R,6aR)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenolCS-0891154HY-N12049

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009846
Tcmsp
MOL013004
Sym Map
SMIT13711
Pub Chem
11796268
Tcmbank
TCMBANKIN003528
Etcm Ingredient
4-[(1R,3aR,4R,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxyphenol
Itcmdb Generated
ITX-INGREDIENT-B202F8491469

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m0/s1
Mol Wt
418.4420000000002
Mol Log P
3.207400000000001
Version
v1,v2
In Ch Ikey
KOWMJRJXZMEZLD-WJWAULOUSA-N
Ob Score
3.2917133.2917132833.292
Suppress
0
Num Hdonors
2
Drug Likeness
0.738
Num Hacceptors
8
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
Molecule Weight
418.48
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC
Herb Alias Names
(+)-DiasyringaresinolHY-N12049CS-0891154
Molecular Weight
418.160
Molecular Weight
418.48
Molecular Formula
C22H26O8
Molecular Formula
C22H26O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.316
Quantitative Estimate Of Drug Likeness（Qed）
0.738