ITCMDBv1
IngredientID 32964

(?)-secoisolariciresinol4-o-beta-d-glucopyranoside

C26H36O11

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32964
Core Entity Id
39832
Source Entity Count
1
Preferred Name
(?)-secoisolariciresinol4-o-beta-d-glucopyranoside
Name En
Pubchem Id
45359589
Smiles Canonical
c1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])C([H])([H])c3c([H])c(OC([H])([H]) [H])c(O[H])c([H])c3[H])c([H])c1OC([H])([H])[H]
Molecular Formula
C26H36O11
Molecular Weight
524.5630
Inchikey
PCWPSOCJBMEHGK-DNABOVRESA-N
Inchi
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)O
Cas Id
Ob Score
Mol Logp
-0.4097
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
12
Drug Likeness
0.1920
Polar Surface Area
179.0000
Molecular Volume
340.0000
Alogp
1.0000

Names

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

Name
(-)-secoisolariciresinol 4-O-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-secoisolariciresinol 4-O-beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-secoisolariciresinol4-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-secoisolariciresinol4-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
北沙蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glehnia littoralis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Isolariciresinol 4-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isolariciresinol 4-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
129102-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
129102-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-4-[(2R,3R)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-hydroxyphenyl)butyl]phenyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-4-[(2R,3R)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-hydroxyphenyl)butyl]phenyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:139407
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:139407
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401349633
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401349633
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17305076
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17305076
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-secoisolariciresinol 4-O-beta -D-glucopyranoside北沙蔘Glehnia littoralis(-)-Isolariciresinol 4-O-beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol129102-89-22-Methoxy-4-[(2R,3R)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-hydroxyphenyl)butyl]phenyl beta-D-glucopyranosideCHEBI:139407DTXSID401349633SCHEMBL1730507613.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043568
Tcmid
19604
Sym Map
SMIT17640
Pub Chem
45359589
Tcmbank
TCMBANKIN035750
Etcm Ingredient
(-)-secoisolariciresinol 4-O-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-1C9B03708274ITX-INGREDIENT-E780EFF00587

Attributes

Merged source attributes and domain-specific metadata.

Alog P
1
In Ch I
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)30)7-16(11-27)17(12-28)8-15-4-6-19(21(10-15)35-2)36-26-25(33)24(32)23(31)22(13-29)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3/t16-,17-,22+,23+,24-,25+,26+/m0/s1
Mol Wt
524.5630000000002
Smiles
c1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])C([H])([H])c3c([H])c(OC([H])([H]) [H])c(O[H])c([H])c3[H])c([H])c1OC([H])([H])[H]
37 Flag
37
C Count
26
Mol Log P
-0.4097000000000003
N Count
0
O Count
11
P Count
0
S Count
0
In Ch Ikey
PCWPSOCJBMEHGK-DNABOVRESA-N
Tcm Name
北沙蔘
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/(-)-secoisolariciresinol 4-O-beta -D-glucopyranoside.mol2
Num Hdonors
7
Tcm Name En
Glehnia littoralis
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Num H Donors
7
Drug Likeness
0.192
Num Hacceptors
11
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)CO)O
Num H Acceptors
11
Canonical Smiles
COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)CO)O
Herb Alias Names
129102-89-22-Methoxy-4-[(2R,3R)-2,3-bis(hydroxymethyl)-4-(3-methoxy-4-hydroxyphenyl)butyl]phenyl beta-D-glucopyranoside(2S,3R,4S,5S,6R)-2-[4-[(2R,3R)-4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolSCHEMBL17305076CHEBI:139407DTXSID401349633(-)-Isolariciresinol 4-O-beta-D-glucopyranoside
Molecular Weight
524.230
Molecular Volume
340
Molecular Weight
525
Molecular Formula
C26H36O11
Molecular Formula
C26H36O11
Molecular Formula
C26H36O11
Num Rotatable Bonds
12
Num Rotatable Bonds
12
Molecular Polar Surface Area
179
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.192