ITCMDBv1
IngredientID 11768

Astringin

C20H22O9

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

Scalar fields from the final ingredient record.

Ingredient Id
11768
Core Entity Id
16250
Source Entity Count
1
Preferred Name
Astringin
Name En
Pubchem Id
5281712
Smiles Canonical
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Molecular Formula
C20H22O9
Molecular Weight
406.3870
Inchikey
PERPNFLGJXUDDW-CUYWLFDKSA-N
Inchi
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.1525
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Astringin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Astringin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Astringin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
astringin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
云杉属
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Picea sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3-((E)-3,4-dihydroxystyryl)-5-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3-((E)-3,4-dihydroxystyryl)-5-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Astringin
Role
alias
Source
HERB_v2
Preferred
No
Name
29884-49-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
29884-49-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,3',5'-Tetrahydroxystilbene 3'-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,3',5'-Tetrahydroxystilbene 3'-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
4ER6YKM4YL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4ER6YKM4YL
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2899
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2899
Role
alias
Source
HERB_v2
Preferred
No
Name
E-Astringin
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-astringin
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-astringin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

云杉属Picea sp.(2S,3R,4S,5S,6R)-2-(3-((E)-3,4-dihydroxystyryl)-5-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(E)-Astringin29884-49-93,4,3',5'-Tetrahydroxystilbene 3'-glucoside4ER6YKM4YLCHEBI:2899E-Astringintrans-astringin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN017261
Npass
NPC242028
Tcmid
1951
Pub Chem
5281712
Tcmbank
TCMBANKIN039912
Etcm Ingredient
astringin
Itcmdb Generated
ITX-INGREDIENT-D888532CA6AB

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Mol Wt
406.3870000000001
Mol Log P
0.1525000000000009
In Ch Ikey
PERPNFLGJXUDDW-CUYWLFDKSA-N
Tcm Name
云杉属
Tcm Name2
Picea sp.
Mol2 Path
/TCM_database/2007_3d_all/01951.mol2
Reference
658, 2834, 4064
Num Hdonors
7
Drug Likeness
0.271
Num Hacceptors
9
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
Herb Alias Names
trans-astringin29884-49-9(E)-Astringin4ER6YKM4YLCHEBI:28993,4,3',5'-Tetrahydroxystilbene 3'-glucoside(2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-(3-((E)-3,4-dihydroxystyryl)-5-hydroxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triolE-Astringin
Molecular Weight
392.110
Molecular Weight
406.4 g/mol
Molecular Formula
C19H20O9
Molecular Formula
C20H22O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.071
Quantitative Estimate Of Drug Likeness（Qed）
0.283